2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid

C36H34N4O5 — CID 69199769

About 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid

2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid (PubChem CID 69199769) has the molecular formula C36H34N4O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid
• PubChem CID: 69199769
• Molecular Formula: C36H34N4O5
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.25
• IUPAC Name: 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid
• SMILES: [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4ccc(C(C)=O)cc4)cc3-c3ccc(OC)cc3C(=O)O)c[nH]c2c1
• InChI: InChI=1S/C36H34N4O5/c1-4-26(32-19-39-33-16-23(34(37)38)9-13-29(32)33)27-12-10-24(35(42)40-18-21-5-7-22(8-6-21)20(2)41)15-30(27)28-14-11-25(45-3)17-31(28)36(43)44/h5-17,19,26,39H,4,18H2,1-3H3,(H3,37,38)(H,40,42)(H,43,44)
• InChIKey: IZGOMNWGOGJJOO-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 158.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid?

The IUPAC name of 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid (CID 69199769) is 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid?

The canonical SMILES for 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4ccc(C(C)=O)cc4)cc3-c3ccc(OC)cc3C(=O)O)c[nH]c2c1.

What is the InChIKey of 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid?

The InChIKey is IZGOMNWGOGJJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5/c1-4-26(32-19-39-33-16-23(34(37)38)9-13-29(32)33)27-12-10-24(35(42)40-18-21-5-7-22(8-6-21)20(2)41)15-30(27)28-14-11-25(45-3)17-31(28)36(43)44/h5-17,19,26,39H,4,18H2,1-3H3,(H3,37,38)(H,40,42)(H,43,44).

What are the key properties of 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid?

2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid has a molecular weight of 602.69 g/mol, XLogP of 6.50, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 69199769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).