1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone

C37H31ClN4O3 — CID 58408570

About 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone

1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone (PubChem CID 58408570) has the molecular formula C37H31ClN4O3 and a molecular weight of 615.13 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone
• PubChem CID: 58408570
• Molecular Formula: C37H31ClN4O3
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.21
• IUPAC Name: 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone
• SMILES: Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2c(c1)nc(-c1ccc(CC(=O)c3ccc(N)cc3)cc1)n2C
• InChI: InChI=1S/C37H31ClN4O3/c1-21-4-3-5-28-33(44)18-31-35(34(21)28)26(19-38)20-42(31)37(45)25-12-15-30-29(17-25)40-36(41(30)2)24-8-6-22(7-9-24)16-32(43)23-10-13-27(39)14-11-23/h3-15,17-18,26,44H,16,19-20,39H2,1-2H3/t26-/m1/s1
• InChIKey: XNZQJRUGWODZNO-AREMUKBSSA-N
• XLogP: 7.40
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone?

The IUPAC name of 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone (CID 58408570) is 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone.

What is the SMILES notation for 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone?

The canonical SMILES for 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2c(c1)nc(-c1ccc(CC(=O)c3ccc(N)cc3)cc1)n2C.

What is the InChIKey of 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone?

The InChIKey is XNZQJRUGWODZNO-AREMUKBSSA-N. The full InChI is InChI=1S/C37H31ClN4O3/c1-21-4-3-5-28-33(44)18-31-35(34(21)28)26(19-38)20-42(31)37(45)25-12-15-30-29(17-25)40-36(41(30)2)24-8-6-22(7-9-24)16-32(43)23-10-13-27(39)14-11-23/h3-15,17-18,26,44H,16,19-20,39H2,1-2H3/t26-/m1/s1.

What are the key properties of 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone?

1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone has a molecular weight of 615.13 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)-2-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]ethanone is sourced from PubChem (CID 58408570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).