[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone

C29H25ClN4O2 — CID 58408778

About [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 58408778) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone
• PubChem CID: 58408778
• Molecular Formula: C29H25ClN4O2
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.17
• IUPAC Name: [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone
• SMILES: CN(C)c1ccc(-c2nc3ccc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3[nH]2)cc1
• InChI: InChI=1S/C29H25ClN4O2/c1-33(2)20-10-7-17(8-11-20)28-31-23-12-9-18(13-24(23)32-28)29(36)34-16-19(15-30)27-22-6-4-3-5-21(22)26(35)14-25(27)34/h3-14,19,35H,15-16H2,1-2H3,(H,31,32)/t19-/m1/s1
• InChIKey: LUPGQZPSYSZRLL-LJQANCHMSA-N
• XLogP: 6.14
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone?

The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone (CID 58408778) is [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone.

What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone?

The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone is CN(C)c1ccc(-c2nc3ccc(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3[nH]2)cc1.

What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone?

The InChIKey is LUPGQZPSYSZRLL-LJQANCHMSA-N. The full InChI is InChI=1S/C29H25ClN4O2/c1-33(2)20-10-7-17(8-11-20)28-31-23-12-9-18(13-24(23)32-28)29(36)34-16-19(15-30)27-22-6-4-3-5-21(22)26(35)14-25(27)34/h3-14,19,35H,15-16H2,1-2H3,(H,31,32)/t19-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone?

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 497.00 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 58408778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).