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

C31H30F3N3O5S — CID 10100314

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

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide (PubChem CID 10100314) has the molecular formula C31H30F3N3O5S and a molecular weight of 613.66 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide
• PubChem CID: 10100314
• Molecular Formula: C31H30F3N3O5S
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.19
• IUPAC Name: 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide
• SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NC/C(C)=C\C(F)(F)F)cc12
• InChI: InChI=1S/C31H30F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-16,18H,13,17H2,1-4H3,(H,35,38)(H,36,39)/b19-16-
• InChIKey: IEOGORJPLGWZKB-MNDPQUGUSA-N
• XLogP: 5.44
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide (CID 10100314) is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide.

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

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

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

The InChIKey is IEOGORJPLGWZKB-MNDPQUGUSA-N. The full InChI is InChI=1S/C31H30F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-16,18H,13,17H2,1-4H3,(H,35,38)(H,36,39)/b19-16-.

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

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide has a molecular weight of 613.66 g/mol, XLogP of 5.44, 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-[(Z)-4,4,4-trifluoro-2-methylbut-2-enyl]indole-5-carboxamide is sourced from PubChem (CID 10100314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).