1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide

C28H25ClN4O — CID 19283645

About 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide

1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide (PubChem CID 19283645) has the molecular formula C28H25ClN4O and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
• PubChem CID: 19283645
• Molecular Formula: C28H25ClN4O
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.17
• IUPAC Name: 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)cc12
• InChI: InChI=1S/C28H25ClN4O/c1-19-20(2)33(18-21-6-4-3-5-7-21)26-13-10-23(16-25(19)26)28(34)30-27-14-15-32(31-27)17-22-8-11-24(29)12-9-22/h3-16H,17-18H2,1-2H3,(H,30,31,34)
• InChIKey: CUEZXIYAVYVYHI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide?

The IUPAC name of 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide (CID 19283645) is 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide.

What is the SMILES notation for 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide?

The canonical SMILES for 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)cc12.

What is the InChIKey of 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide?

The InChIKey is CUEZXIYAVYVYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O/c1-19-20(2)33(18-21-6-4-3-5-7-21)26-13-10-23(16-25(19)26)28(34)30-27-14-15-32(31-27)17-22-8-11-24(29)12-9-22/h3-16H,17-18H2,1-2H3,(H,30,31,34).

What are the key properties of 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide?

1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 19283645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).