4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol

C36H38N4O2 — CID 157407280

About 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol

4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol (PubChem CID 157407280) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol.

Molecular Properties

• Compound Name: 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol
• PubChem CID: 157407280
• Molecular Formula: C36H38N4O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.30
• IUPAC Name: 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol
• SMILES: Cc1cc(C2=Nc3cc(-c4ccc5nc(-c6cc(C)c(OCCCN(C)C)c(C)c6)[nH]c5c4)ccc3C2)cc(C)c1O
• InChI: InChI=1S/C36H38N4O2/c1-21-14-28(15-22(2)34(21)41)32-20-27-9-8-25(18-31(27)37-32)26-10-11-30-33(19-26)39-36(38-30)29-16-23(3)35(24(4)17-29)42-13-7-12-40(5)6/h8-11,14-19,41H,7,12-13,20H2,1-6H3,(H,38,39)
• InChIKey: BNWGLBRBLUXHMV-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 73.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol?

The IUPAC name of 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol (CID 157407280) is 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol.

What is the SMILES notation for 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol?

The canonical SMILES for 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol is Cc1cc(C2=Nc3cc(-c4ccc5nc(-c6cc(C)c(OCCCN(C)C)c(C)c6)[nH]c5c4)ccc3C2)cc(C)c1O.

What is the InChIKey of 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol?

The InChIKey is BNWGLBRBLUXHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1-21-14-28(15-22(2)34(21)41)32-20-27-9-8-25(18-31(27)37-32)26-10-11-30-33(19-26)39-36(38-30)29-16-23(3)35(24(4)17-29)42-13-7-12-40(5)6/h8-11,14-19,41H,7,12-13,20H2,1-6H3,(H,38,39).

What are the key properties of 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol?

4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol has a molecular weight of 558.73 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]-2,6-dimethylphenol is sourced from PubChem (CID 157407280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).