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

C28H24ClFN4O — CID 19409276

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

1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide (PubChem CID 19409276) has the molecular formula C28H24ClFN4O and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
• PubChem CID: 19409276
• Molecular Formula: C28H24ClFN4O
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.16
• IUPAC Name: 1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3nn(Cc4ccccc4F)cc3Cl)cc12
• InChI: InChI=1S/C28H24ClFN4O/c1-18-19(2)34(15-20-8-4-3-5-9-20)26-13-12-21(14-23(18)26)28(35)31-27-24(29)17-33(32-27)16-22-10-6-7-11-25(22)30/h3-14,17H,15-16H2,1-2H3,(H,31,32,35)
• InChIKey: HRGHESIPNVVCBT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	6.60
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-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide?

The IUPAC name of 1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide (CID 19409276) is 1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide.

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

The canonical SMILES for 1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3nn(Cc4ccccc4F)cc3Cl)cc12.

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

The InChIKey is HRGHESIPNVVCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O/c1-18-19(2)34(15-20-8-4-3-5-9-20)26-13-12-21(14-23(18)26)28(35)31-27-24(29)17-33(32-27)16-22-10-6-7-11-25(22)30/h3-14,17H,15-16H2,1-2H3,(H,31,32,35).

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

1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 19409276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).