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

C35H28ClN5O3 — CID 77446230

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

4-amino-N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]benzamide (PubChem CID 77446230) has the molecular formula C35H28ClN5O3 and a molecular weight of 602.09 g/mol. Its IUPAC name is 4-amino-N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]benzamide
• PubChem CID: 77446230
• Molecular Formula: C35H28ClN5O3
• Molecular Weight: 602.09 g/mol
• Exact Mass: 601.19
• IUPAC Name: 4-amino-N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]benzamide
• SMILES: Cc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)[nH]c2c1
• InChI: InChI=1S/C35H28ClN5O3/c1-19-3-2-4-26-30(42)16-29-32(31(19)26)23(17-36)18-41(29)35(44)22-9-14-27-28(15-22)40-33(39-27)20-7-12-25(13-8-20)38-34(43)21-5-10-24(37)11-6-21/h2-16,23,42H,17-18,37H2,1H3,(H,38,43)(H,39,40)
• InChIKey: PTIWYLHVMOWASQ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 124.34 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	602.09
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]benzamide (CID 77446230) is 4-amino-N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]benzamide.

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

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

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

The InChIKey is PTIWYLHVMOWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN5O3/c1-19-3-2-4-26-30(42)16-29-32(31(19)26)23(17-36)18-41(29)35(44)22-9-14-27-28(15-22)40-33(39-27)20-7-12-25(13-8-20)38-34(43)21-5-10-24(37)11-6-21/h2-16,23,42H,17-18,37H2,1H3,(H,38,43)(H,39,40).

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

4-amino-N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]benzamide has a molecular weight of 602.09 g/mol, XLogP of 7.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[6-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 77446230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).