2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid

C30H32N4O4 — CID 11584348

About 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 11584348) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
• PubChem CID: 11584348
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
• SMILES: [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCCC)cc3-c3ccc(OC)cc3C(=O)O)cn(CC)c2c1
• InChI: InChI=1S/C30H32N4O4/c1-4-12-33-29(35)20-7-6-18(25(14-20)24-11-9-22(38-3)16-26(24)30(36)37)13-21-17-34(5-2)27-15-19(28(31)32)8-10-23(21)27/h6-11,14-17H,4-5,12-13H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37)
• InChIKey: APDODYDFXHLJRS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 130.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
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-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid?

The IUPAC name of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 11584348) is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid?

The canonical SMILES for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCCC)cc3-c3ccc(OC)cc3C(=O)O)cn(CC)c2c1.

What is the InChIKey of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid?

The InChIKey is APDODYDFXHLJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-4-12-33-29(35)20-7-6-18(25(14-20)24-11-9-22(38-3)16-26(24)30(36)37)13-21-17-34(5-2)27-15-19(28(31)32)8-10-23(21)27/h6-11,14-17H,4-5,12-13H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37).

What are the key properties of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid?

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 512.61 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 11584348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).