3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide

C31H29F6N3O5S — CID 10417026

About 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide (PubChem CID 10417026) has the molecular formula C31H29F6N3O5S and a molecular weight of 669.64 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide
• PubChem CID: 10417026
• Molecular Formula: C31H29F6N3O5S
• Molecular Weight: 669.64 g/mol
• Exact Mass: 669.17
• IUPAC Name: 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide
• SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCC(C(F)(F)F)C(F)(F)F)cc12
• InChI: InChI=1S/C31H29F6N3O5S/c1-18-6-4-5-7-26(18)46(43,44)39-29(42)21-9-8-19(25(16-21)45-3)14-22-17-40(2)24-11-10-20(15-23(22)24)28(41)38-13-12-27(30(32,33)34)31(35,36)37/h4-11,15-17,27H,12-14H2,1-3H3,(H,38,41)(H,39,42)
• InChIKey: DCILEHAEHCZYLS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.64
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide?

The IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide (CID 10417026) is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide.

What is the SMILES notation for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide?

The canonical SMILES for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCC(C(F)(F)F)C(F)(F)F)cc12.

What is the InChIKey of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide?

The InChIKey is DCILEHAEHCZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O5S/c1-18-6-4-5-7-26(18)46(43,44)39-29(42)21-9-8-19(25(16-21)45-3)14-22-17-40(2)24-11-10-20(15-23(22)24)28(41)38-13-12-27(30(32,33)34)31(35,36)37/h4-11,15-17,27H,12-14H2,1-3H3,(H,38,41)(H,39,42).

What are the key properties of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide?

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide has a molecular weight of 669.64 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]indole-5-carboxamide is sourced from PubChem (CID 10417026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).