N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

C27H22F4N2O5S — CID 58132595

About N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132595) has the molecular formula C27H22F4N2O5S and a molecular weight of 562.54 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132595
• Molecular Formula: C27H22F4N2O5S
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: Cc1ccc2c(c1)c(C1=CC=CCC1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C27H22F4N2O5S/c1-15-6-11-22-20(12-15)24(19-4-2-3-5-23(19)34)25(26(35)32-39(36,37)18-8-9-18)33(22)14-16-13-17(7-10-21(16)28)38-27(29,30)31/h2-4,6-7,10-13,18H,5,8-9,14H2,1H3,(H,32,35)
• InChIKey: UDUILPJPKVMALN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 94.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The IUPAC name of N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132595) is N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

What is the SMILES notation for N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The canonical SMILES for N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is Cc1ccc2c(c1)c(C1=CC=CCC1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The InChIKey is UDUILPJPKVMALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O5S/c1-15-6-11-22-20(12-15)24(19-4-2-3-5-23(19)34)25(26(35)32-39(36,37)18-8-9-18)33(22)14-16-13-17(7-10-21(16)28)38-27(29,30)31/h2-4,6-7,10-13,18H,5,8-9,14H2,1H3,(H,32,35).

What are the key properties of N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 562.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).