1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide

C24H19Cl3N4O2 — CID 10885612

About 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide (PubChem CID 10885612) has the molecular formula C24H19Cl3N4O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide
• PubChem CID: 10885612
• Molecular Formula: C24H19Cl3N4O2
• Molecular Weight: 501.80 g/mol
• Exact Mass: 500.06
• IUPAC Name: 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(Cl)cc(Cl)c3Cl)cc3c(O)cccc32)c1
• InChI: InChI=1S/C24H19Cl3N4O2/c25-16-8-15(22(27)18(26)9-16)11-30-24(33)20-10-17-19(5-2-6-21(17)32)31(20)12-13-3-1-4-14(7-13)23(28)29/h1-10,32H,11-12H2,(H3,28,29)(H,30,33)
• InChIKey: ATSROBXXNRWKDL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 104.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.80
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide?

The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide (CID 10885612) is 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide.

What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide?

The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc(Cl)cc(Cl)c3Cl)cc3c(O)cccc32)c1.

What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide?

The InChIKey is ATSROBXXNRWKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N4O2/c25-16-8-15(22(27)18(26)9-16)11-30-24(33)20-10-17-19(5-2-6-21(17)32)31(20)12-13-3-1-4-14(7-13)23(28)29/h1-10,32H,11-12H2,(H3,28,29)(H,30,33).

What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide?

1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide has a molecular weight of 501.80 g/mol, XLogP of 5.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-[(2,3,5-trichlorophenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10885612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).