4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile

C35H31N3O3S — CID 23861524

About 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile

4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 23861524) has the molecular formula C35H31N3O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile
• PubChem CID: 23861524
• Molecular Formula: C35H31N3O3S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.21
• IUPAC Name: 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile
• SMILES: COc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)n3c4c(c5ccccc53)CCCC4)c2C#N)c1OC
• InChI: InChI=1S/C35H31N3O3S/c1-40-32-18-10-15-26(34(32)41-2)27-21-29(23-11-4-3-5-12-23)37-35(28(27)22-36)42-20-19-33(39)38-30-16-8-6-13-24(30)25-14-7-9-17-31(25)38/h3-6,8,10-13,15-16,18,21H,7,9,14,17,19-20H2,1-2H3
• InChIKey: KLKPMVKVBOVKOT-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 77.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile?

The IUPAC name of 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile (CID 23861524) is 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile?

The canonical SMILES for 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile is COc1cccc(-c2cc(-c3ccccc3)nc(SCCC(=O)n3c4c(c5ccccc53)CCCC4)c2C#N)c1OC.

What is the InChIKey of 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile?

The InChIKey is KLKPMVKVBOVKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O3S/c1-40-32-18-10-15-26(34(32)41-2)27-21-29(23-11-4-3-5-12-23)37-35(28(27)22-36)42-20-19-33(39)38-30-16-8-6-13-24(30)25-14-7-9-17-31(25)38/h3-6,8,10-13,15-16,18,21H,7,9,14,17,19-20H2,1-2H3.

What are the key properties of 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile?

4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 573.72 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethoxyphenyl)-2-[3-oxo-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]sulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 23861524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).