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

C29H26Cl2N4O — CID 19392897

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

1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide (PubChem CID 19392897) has the molecular formula C29H26Cl2N4O and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
• PubChem CID: 19392897
• Molecular Formula: C29H26Cl2N4O
• Molecular Weight: 517.46 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
• SMILES: Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)c(Cl)c4)n3)cc12
• InChI: InChI=1S/C29H26Cl2N4O/c1-18-13-28(33-35(18)17-22-9-11-25(30)26(31)14-22)32-29(36)23-10-12-27-24(15-23)19(2)20(3)34(27)16-21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3,(H,32,33,36)
• InChIKey: IINFYGBJZDSSAO-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 51.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	7.42
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-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide?

The IUPAC name of 1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide (CID 19392897) is 1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide.

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

The canonical SMILES for 1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)c(Cl)c4)n3)cc12.

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

The InChIKey is IINFYGBJZDSSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O/c1-18-13-28(33-35(18)17-22-9-11-25(30)26(31)14-22)32-29(36)23-10-12-27-24(15-23)19(2)20(3)34(27)16-21-7-5-4-6-8-21/h4-15H,16-17H2,1-3H3,(H,32,33,36).

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

1-benzyl-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 7.42, 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-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 19392897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).