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

C30H30F3N3O5S — CID 10461218

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

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide (PubChem CID 10461218) has the molecular formula C30H30F3N3O5S and a molecular weight of 601.65 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide
• PubChem CID: 10461218
• Molecular Formula: C30H30F3N3O5S
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.19
• IUPAC Name: 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide
• SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC(C)C(F)(F)F)cc12
• InChI: InChI=1S/C30H30F3N3O5S/c1-18-7-5-6-8-27(18)42(39,40)35-29(38)22-10-9-20(26(15-22)41-4)13-23-17-36(3)25-12-11-21(14-24(23)25)28(37)34-16-19(2)30(31,32)33/h5-12,14-15,17,19H,13,16H2,1-4H3,(H,34,37)(H,35,38)
• InChIKey: VVGANXHBCWYQMJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.13
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-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide?

The IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide (CID 10461218) is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide.

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

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

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

The InChIKey is VVGANXHBCWYQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5S/c1-18-7-5-6-8-27(18)42(39,40)35-29(38)22-10-9-20(26(15-22)41-4)13-23-17-36(3)25-12-11-21(14-24(23)25)28(37)34-16-19(2)30(31,32)33/h5-12,14-15,17,19H,13,16H2,1-4H3,(H,34,37)(H,35,38).

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

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 5.13, 9 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-(3,3,3-trifluoro-2-methylpropyl)indole-5-carboxamide is sourced from PubChem (CID 10461218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).