[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone

C28H23ClN4O2 — CID 58408835

About [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone

[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone (PubChem CID 58408835) has the molecular formula C28H23ClN4O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone.

Molecular Properties

• Compound Name: [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone
• PubChem CID: 58408835
• Molecular Formula: C28H23ClN4O2
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.15
• IUPAC Name: [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone
• SMILES: Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3cccc(N)c3)[nH]c2c1
• InChI: InChI=1S/C28H23ClN4O2/c1-15-4-2-7-20-24(34)12-23-26(25(15)20)18(13-29)14-33(23)28(35)17-8-9-21-22(11-17)32-27(31-21)16-5-3-6-19(30)10-16/h2-12,18,34H,13-14,30H2,1H3,(H,31,32)/t18-/m1/s1
• InChIKey: VQSWFKKNTIZCQI-GOSISDBHSA-N
• XLogP: 5.96
• TPSA: 95.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone?

The IUPAC name of [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone (CID 58408835) is [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone.

What is the SMILES notation for [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone?

The canonical SMILES for [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(-c3cccc(N)c3)[nH]c2c1.

What is the InChIKey of [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone?

The InChIKey is VQSWFKKNTIZCQI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H23ClN4O2/c1-15-4-2-7-20-24(34)12-23-26(25(15)20)18(13-29)14-33(23)28(35)17-8-9-21-22(11-17)32-27(31-21)16-5-3-6-19(30)10-16/h2-12,18,34H,13-14,30H2,1H3,(H,31,32)/t18-/m1/s1.

What are the key properties of [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone?

[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone has a molecular weight of 482.97 g/mol, XLogP of 5.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-aminophenyl)-3H-benzimidazol-5-yl]-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone is sourced from PubChem (CID 58408835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).