1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C31H32ClFN6 — CID 153290600

About 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 153290600) has the molecular formula C31H32ClFN6 and a molecular weight of 543.09 g/mol. Its IUPAC name is 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 153290600
• Molecular Formula: C31H32ClFN6
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.24
• IUPAC Name: 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: Cc1cc(Cn2c(N3CCNCC3)nc3c(C4NCCc5c4[nH]c4ccccc54)cc(Cl)cc32)cc(C)c1F
• InChI: InChI=1S/C31H32ClFN6/c1-18-13-20(14-19(2)27(18)33)17-39-26-16-21(32)15-24(28(26)37-31(39)38-11-9-34-10-12-38)29-30-23(7-8-35-29)22-5-3-4-6-25(22)36-30/h3-6,13-16,29,34-36H,7-12,17H2,1-2H3
• InChIKey: RZUCAMIYKMPJPW-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 60.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 153290600) is 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1cc(Cn2c(N3CCNCC3)nc3c(C4NCCc5c4[nH]c4ccccc54)cc(Cl)cc32)cc(C)c1F.

What is the InChIKey of 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is RZUCAMIYKMPJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6/c1-18-13-20(14-19(2)27(18)33)17-39-26-16-21(32)15-24(28(26)37-31(39)38-11-9-34-10-12-38)29-30-23(7-8-35-29)22-5-3-4-6-25(22)36-30/h3-6,13-16,29,34-36H,7-12,17H2,1-2H3.

What are the key properties of 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 543.09 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 153290600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).