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

C36H28Cl2N6O — CID 71155707

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

N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (PubChem CID 71155707) has the molecular formula C36H28Cl2N6O and a molecular weight of 631.57 g/mol. Its IUPAC name is N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
• PubChem CID: 71155707
• Molecular Formula: C36H28Cl2N6O
• Molecular Weight: 631.57 g/mol
• Exact Mass: 630.17
• IUPAC Name: N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide
• SMILES: C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2ccnn2Cc2ccccc2)[nH]c2cc(Cl)ccc12
• InChI: InChI=1S/C36H28Cl2N6O/c1-23(25-12-14-27(37)15-13-25)43-22-39-33(26-10-6-3-7-11-26)35(43)32-29-17-16-28(38)20-30(29)41-34(32)36(45)42-31-18-19-40-44(31)21-24-8-4-2-5-9-24/h2-20,22-23,41H,21H2,1H3,(H,42,45)/t23-/m0/s1
• InChIKey: BGVXFXQCFRKPPI-QHCPKHFHSA-N
• XLogP: 9.11
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.57
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide (CID 71155707) is N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is C[C@@H](c1ccc(Cl)cc1)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2ccnn2Cc2ccccc2)[nH]c2cc(Cl)ccc12.

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

The InChIKey is BGVXFXQCFRKPPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H28Cl2N6O/c1-23(25-12-14-27(37)15-13-25)43-22-39-33(26-10-6-3-7-11-26)35(43)32-29-17-16-28(38)20-30(29)41-34(32)36(45)42-31-18-19-40-44(31)21-24-8-4-2-5-9-24/h2-20,22-23,41H,21H2,1H3,(H,42,45)/t23-/m0/s1.

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

N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 631.57 g/mol, XLogP of 9.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylpyrazol-3-yl)-6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71155707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).