N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide

C31H21ClN4O6 — CID 10483352

About N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide

N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 10483352) has the molecular formula C31H21ClN4O6 and a molecular weight of 580.98 g/mol. Its IUPAC name is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide
• PubChem CID: 10483352
• Molecular Formula: C31H21ClN4O6
• Molecular Weight: 580.98 g/mol
• Exact Mass: 580.11
• IUPAC Name: N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide
• SMILES: O=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2cc([N+](=O)[O-])ccc2o1
• InChI: InChI=1S/C31H21ClN4O6/c32-14-18-15-35(25-13-26(37)21-3-1-2-4-22(21)29(18)25)31(39)24-11-16-9-19(5-7-23(16)34-24)33-30(38)28-12-17-10-20(36(40)41)6-8-27(17)42-28/h1-13,18,34,37H,14-15H2,(H,33,38)
• InChIKey: VZGXDZQOQQEKRB-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 141.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.98
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide (CID 10483352) is N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide is O=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)cc2c1)c1cc2cc([N+](=O)[O-])ccc2o1.

What is the InChIKey of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide?

The InChIKey is VZGXDZQOQQEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN4O6/c32-14-18-15-35(25-13-26(37)21-3-1-2-4-22(21)29(18)25)31(39)24-11-16-9-19(5-7-23(16)34-24)33-30(38)28-12-17-10-20(36(40)41)6-8-27(17)42-28/h1-13,18,34,37H,14-15H2,(H,33,38).

What are the key properties of N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide?

N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 580.98 g/mol, XLogP of 6.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10483352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).