N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide

C35H27ClN4O4 — CID 77446809

About N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide

N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide (PubChem CID 77446809) has the molecular formula C35H27ClN4O4 and a molecular weight of 603.08 g/mol. Its IUPAC name is N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide
• PubChem CID: 77446809
• Molecular Formula: C35H27ClN4O4
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.17
• IUPAC Name: N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide
• SMILES: Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(O)cc4)cc3)[nH]c2c1
• InChI: InChI=1S/C35H27ClN4O4/c1-19-3-2-4-26-30(42)16-29-32(31(19)26)23(17-36)18-40(29)35(44)22-9-14-27-28(15-22)39-33(38-27)20-5-10-24(11-6-20)37-34(43)21-7-12-25(41)13-8-21/h2-16,23,41-42H,17-18H2,1H3,(H,37,43)(H,38,39)
• InChIKey: KGBRUJQGQXIYEZ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 118.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide?

The IUPAC name of N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide (CID 77446809) is N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide.

What is the SMILES notation for N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide?

The canonical SMILES for N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide is Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(O)cc4)cc3)[nH]c2c1.

What is the InChIKey of N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide?

The InChIKey is KGBRUJQGQXIYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27ClN4O4/c1-19-3-2-4-26-30(42)16-29-32(31(19)26)23(17-36)18-40(29)35(44)22-9-14-27-28(15-22)39-33(38-27)20-5-10-24(11-6-20)37-34(43)21-7-12-25(41)13-8-21/h2-16,23,41-42H,17-18H2,1H3,(H,37,43)(H,38,39).

What are the key properties of N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide?

N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide has a molecular weight of 603.08 g/mol, XLogP of 7.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]-4-hydroxybenzamide is sourced from PubChem (CID 77446809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).