N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide

C28H21F2N3O4S — CID 25109331

About N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide

N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide (PubChem CID 25109331) has the molecular formula C28H21F2N3O4S and a molecular weight of 533.56 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide
• PubChem CID: 25109331
• Molecular Formula: C28H21F2N3O4S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.12
• IUPAC Name: N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide
• SMILES: O=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2c3ccccc3c(F)cc2n1Cc1ccccc1F
• InChI: InChI=1S/C28H21F2N3O4S/c29-21-10-4-1-6-16(21)15-33-23-14-22(30)18-7-2-3-8-19(18)24(23)25(20-9-5-13-31-27(20)34)26(33)28(35)32-38(36,37)17-11-12-17/h1-10,13-14,17H,11-12,15H2,(H,31,34)(H,32,35)
• InChIKey: HCLBUTJLBDIQTJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 101.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide?

The IUPAC name of N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide (CID 25109331) is N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide.

What is the SMILES notation for N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide?

The canonical SMILES for N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide is O=C(NS(=O)(=O)C1CC1)c1c(-c2ccc[nH]c2=O)c2c3ccccc3c(F)cc2n1Cc1ccccc1F.

What is the InChIKey of N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide?

The InChIKey is HCLBUTJLBDIQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O4S/c29-21-10-4-1-6-16(21)15-33-23-14-22(30)18-7-2-3-8-19(18)24(23)25(20-9-5-13-31-27(20)34)26(33)28(35)32-38(36,37)17-11-12-17/h1-10,13-14,17H,11-12,15H2,(H,31,34)(H,32,35).

What are the key properties of N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide?

N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide is sourced from PubChem (CID 25109331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).