3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide

C26H25BrN4O — CID 10983794

About 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide

3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide (PubChem CID 10983794) has the molecular formula C26H25BrN4O and a molecular weight of 489.42 g/mol. Its IUPAC name is 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
• PubChem CID: 10983794
• Molecular Formula: C26H25BrN4O
• Molecular Weight: 489.42 g/mol
• Exact Mass: 488.12
• IUPAC Name: 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C)cc(C)c3)c(Br)c3ccccc32)c1
• InChI: InChI=1S/C26H25BrN4O/c1-16-10-17(2)12-19(11-16)14-30-26(32)24-23(27)21-8-3-4-9-22(21)31(24)15-18-6-5-7-20(13-18)25(28)29/h3-13H,14-15H2,1-2H3,(H3,28,29)(H,30,32)
• InChIKey: XRHPKJZWBNJDLW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide?

The IUPAC name of 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide (CID 10983794) is 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide.

What is the SMILES notation for 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide?

The canonical SMILES for 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(C)cc(C)c3)c(Br)c3ccccc32)c1.

What is the InChIKey of 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide?

The InChIKey is XRHPKJZWBNJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O/c1-16-10-17(2)12-19(11-16)14-30-26(32)24-23(27)21-8-3-4-9-22(21)31(24)15-18-6-5-7-20(13-18)25(28)29/h3-13H,14-15H2,1-2H3,(H3,28,29)(H,30,32).

What are the key properties of 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide?

3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide has a molecular weight of 489.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10983794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).