2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

C31H29N5O5 — CID 69198472

About 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 69198472) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
• PubChem CID: 69198472
• Molecular Formula: C31H29N5O5
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
• SMILES: [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4ncco4)cc3-c3ccc(OC)cc3C(=O)O)c[nH]c2c1
• InChI: InChI=1S/C31H29N5O5/c1-3-20(26-15-35-27-13-17(29(32)33)4-8-23(26)27)21-7-5-18(30(37)36-16-28-34-10-11-41-28)12-24(21)22-9-6-19(40-2)14-25(22)31(38)39/h4-15,20,35H,3,16H2,1-2H3,(H3,32,33)(H,36,37)(H,38,39)
• InChIKey: OOSLAORFGZXTQI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 167.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?

The IUPAC name of 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 69198472) is 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

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

The canonical SMILES for 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4ncco4)cc3-c3ccc(OC)cc3C(=O)O)c[nH]c2c1.

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

The InChIKey is OOSLAORFGZXTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5/c1-3-20(26-15-35-27-13-17(29(32)33)4-8-23(26)27)21-7-5-18(30(37)36-16-28-34-10-11-41-28)12-24(21)22-9-6-19(40-2)14-25(22)31(38)39/h4-15,20,35H,3,16H2,1-2H3,(H3,32,33)(H,36,37)(H,38,39).

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

2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 551.60 g/mol, XLogP of 5.29, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 69198472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).