4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one

C19H17ClN2OS — CID 70170674

IUPAC4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one
SMILESO=C1CCC(c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H17ClN2OS/c20-13-5-9-15(10-6-13)24-18-16-2-1-11-21-19(16)22-17(18)12-3-7-14(23)8-4-12/h1-2,5-6,9-12H,3-4,7-8H2,(H,21,22)
InChIKeyBVCBDXHDFKVMRG-UHFFFAOYSA-N
MW356.88 g/mol
LogP5.59
Rot. Bonds3

About 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one

4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one (PubChem CID 70170674) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one
PubChem CID70170674
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one
SMILESO=C1CCC(c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H17ClN2OS/c20-13-5-9-15(10-6-13)24-18-16-2-1-11-21-19(16)22-17(18)12-3-7-14(23)8-4-12/h1-2,5-6,9-12H,3-4,7-8H2,(H,21,22)
InChIKeyBVCBDXHDFKVMRG-UHFFFAOYSA-N
XLogP5.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one (CID 70170674) is 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one is O=C1CCC(c2[nH]c3ncccc3c2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one?
The InChIKey is BVCBDXHDFKVMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c20-13-5-9-15(10-6-13)24-18-16-2-1-11-21-19(16)22-17(18)12-3-7-14(23)8-4-12/h1-2,5-6,9-12H,3-4,7-8H2,(H,21,22).
What are the key properties of 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one?
4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one has a molecular weight of 356.88 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 70170674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).