N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide

C29H22F2N4O6S — CID 59434763

About N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide

N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide (PubChem CID 59434763) has the molecular formula C29H22F2N4O6S and a molecular weight of 592.58 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide
• PubChem CID: 59434763
• Molecular Formula: C29H22F2N4O6S
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.12
• IUPAC Name: N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide
• SMILES: COc1ncccc1-c1c(C(=O)NS(=O)(=O)C2CC2)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12
• InChI: InChI=1S/C29H22F2N4O6S/c1-41-29-21(7-4-12-32-29)26-25-20-6-3-2-5-19(20)23(31)14-24(25)34(15-16-13-17(35(37)38)8-11-22(16)30)27(26)28(36)33-42(39,40)18-9-10-18/h2-8,11-14,18H,9-10,15H2,1H3,(H,33,36)
• InChIKey: ICMVLWGJVNHYGZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide?

The IUPAC name of N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide (CID 59434763) is N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide.

What is the SMILES notation for N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide?

The canonical SMILES for N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide is COc1ncccc1-c1c(C(=O)NS(=O)(=O)C2CC2)n(Cc2cc([N+](=O)[O-])ccc2F)c2cc(F)c3ccccc3c12.

What is the InChIKey of N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide?

The InChIKey is ICMVLWGJVNHYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O6S/c1-41-29-21(7-4-12-32-29)26-25-20-6-3-2-5-19(20)23(31)14-24(25)34(15-16-13-17(35(37)38)8-11-22(16)30)27(26)28(36)33-42(39,40)18-9-10-18/h2-8,11-14,18H,9-10,15H2,1H3,(H,33,36).

What are the key properties of N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide?

N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)benzo[e]indole-2-carboxamide is sourced from PubChem (CID 59434763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).