[6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone

C36H27FN4O3S — CID 70112226

About [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone

[6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone (PubChem CID 70112226) has the molecular formula C36H27FN4O3S and a molecular weight of 614.70 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
• PubChem CID: 70112226
• Molecular Formula: C36H27FN4O3S
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.18
• IUPAC Name: [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
• SMILES: Cc1ccc(S(=O)(=O)c2[nH]c3cc(-c4ccc(F)cc4)ccc3c2C(=O)c2ccc(Cc3nccc4[nH]c(C)nc34)cc2)cc1
• InChI: InChI=1S/C36H27FN4O3S/c1-21-3-14-28(15-4-21)45(43,44)36-33(29-16-11-26(20-31(29)41-36)24-9-12-27(37)13-10-24)35(42)25-7-5-23(6-8-25)19-32-34-30(17-18-38-32)39-22(2)40-34/h3-18,20,41H,19H2,1-2H3,(H,39,40)
• InChIKey: DMQZHPLHBAURQR-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone?

The IUPAC name of [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone (CID 70112226) is [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone.

What is the SMILES notation for [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone?

The canonical SMILES for [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone is Cc1ccc(S(=O)(=O)c2[nH]c3cc(-c4ccc(F)cc4)ccc3c2C(=O)c2ccc(Cc3nccc4[nH]c(C)nc34)cc2)cc1.

What is the InChIKey of [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone?

The InChIKey is DMQZHPLHBAURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27FN4O3S/c1-21-3-14-28(15-4-21)45(43,44)36-33(29-16-11-26(20-31(29)41-36)24-9-12-27(37)13-10-24)35(42)25-7-5-23(6-8-25)19-32-34-30(17-18-38-32)39-22(2)40-34/h3-18,20,41H,19H2,1-2H3,(H,39,40).

What are the key properties of [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone?

[6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone has a molecular weight of 614.70 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone is sourced from PubChem (CID 70112226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).