2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C26H23ClN2O3S — CID 20911218

About 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 20911218) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• PubChem CID: 20911218
• Molecular Formula: C26H23ClN2O3S
• Molecular Weight: 479.00 g/mol
• Exact Mass: 478.11
• IUPAC Name: 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• SMILES: O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)N1CCCc2ccccc21
• InChI: InChI=1S/C26H23ClN2O3S/c27-21-10-5-7-19(15-21)18-33(31,32)25-16-28(24-13-4-2-11-22(24)25)17-26(30)29-14-6-9-20-8-1-3-12-23(20)29/h1-5,7-8,10-13,15-16H,6,9,14,17-18H2
• InChIKey: XKRYJLYIBCDKSF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 59.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.00
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The IUPAC name of 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 20911218) is 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

What is the SMILES notation for 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The canonical SMILES for 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)N1CCCc2ccccc21.

What is the InChIKey of 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The InChIKey is XKRYJLYIBCDKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c27-21-10-5-7-19(15-21)18-33(31,32)25-16-28(24-13-4-2-11-22(24)25)17-26(30)29-14-6-9-20-8-1-3-12-23(20)29/h1-5,7-8,10-13,15-16H,6,9,14,17-18H2.

What are the key properties of 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 479.00 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-chlorophenyl)methylsulfonyl]indol-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 20911218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).