C538-0308 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)sulfanyl]ethan-1-one

C538-0308 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)sulfanyl]ethan-1-one
C538-0308 Screening compound: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)sulfanyl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C538-0308
1-(2,3-dihydro-1H-indol-1-yl)-2-[(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)sulfanyl]ethan-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C538-0308

Molecular Formula

C22H25NO3S (C22 H25 NO3 S)

Compound Name

1-(2,3-dihydro-1H-indol-1-yl)-2-[(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)sulfanyl]ethan-1-one

IUPAC name

1-(23-dihydro-1H-indol-1-yl)-2-[(6-methoxy-22-dimethyl-34-dihydro-2H-1-benzopyran-4-yl)sulfanyl]ethan-1-one

SMILES

CC(C)(CC1SCC(N(CC2)c3c2cccc3)=O)Oc(cc2)c1cc2OC

InChI

InChI=1S/C22H25NO3S/c1-22(2)13-20(17-12-16(25-3)8-9-19(17)26-22)27-14-21(24)23-11-10-15-6-4-5-7-18(15)23/h4-9,12,20H,10-11,13-14H2,1-3H3/t20-/m0/s1

InChI Key

ZETXKFVJWJRERH-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14768753

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.460

Distribution Coefficient, logD

4.460

Water Solubility, LogSw

-4.40

Polar Surface Area

29.266

Acid Dissociation Constant (pKa)

21.18

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

C538-0308 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C538-0308 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C538-0308?
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What is the minimum amount of C538-0308 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C538-0308
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C538-0308
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C538-0308 available by request