6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide

C43H44Cl2N6O2 — CID 71155679

About 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide

6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide (PubChem CID 71155679) has the molecular formula C43H44Cl2N6O2 and a molecular weight of 747.77 g/mol. Its IUPAC name is 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide
• PubChem CID: 71155679
• Molecular Formula: C43H44Cl2N6O2
• Molecular Weight: 747.77 g/mol
• Exact Mass: 746.29
• IUPAC Name: 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide
• SMILES: COc1ccc(N2CCN(C3CCCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C43H44Cl2N6O2/c1-28(29-13-15-31(44)16-14-29)51-27-46-40(30-9-5-3-6-10-30)42(51)39-35-19-17-32(45)25-36(35)47-41(39)43(52)48-37-26-34(53-2)18-20-38(37)50-23-21-49(22-24-50)33-11-7-4-8-12-33/h3,5-6,9-10,13-20,25-28,33,47H,4,7-8,11-12,21-24H2,1-2H3,(H,48,52)
• InChIKey: TYAYJUZECXEOCN-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 78.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.77
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide?

The IUPAC name of 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide (CID 71155679) is 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide?

The canonical SMILES for 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide is COc1ccc(N2CCN(C3CCCCC3)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2)c1.

What is the InChIKey of 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide?

The InChIKey is TYAYJUZECXEOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44Cl2N6O2/c1-28(29-13-15-31(44)16-14-29)51-27-46-40(30-9-5-3-6-10-30)42(51)39-35-19-17-32(45)25-36(35)47-41(39)43(52)48-37-26-34(53-2)18-20-38(37)50-23-21-49(22-24-50)33-11-7-4-8-12-33/h3,5-6,9-10,13-20,25-28,33,47H,4,7-8,11-12,21-24H2,1-2H3,(H,48,52).

What are the key properties of 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide?

6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide has a molecular weight of 747.77 g/mol, XLogP of 10.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-(4-cyclohexylpiperazin-1-yl)-5-methoxyphenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).