2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid

C31H32N4O3 — CID 69200417

About 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid

2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid (PubChem CID 69200417) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid
• PubChem CID: 69200417
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid
• SMILES: [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)N(C)C4CC4)cc3-c3ccc(C)cc3C(=O)O)c[nH]c2c1
• InChI: InChI=1S/C31H32N4O3/c1-4-21(27-16-34-28-15-18(29(32)33)6-12-24(27)28)22-11-7-19(30(36)35(3)20-8-9-20)14-25(22)23-10-5-17(2)13-26(23)31(37)38/h5-7,10-16,20-21,34H,4,8-9H2,1-3H3,(H3,32,33)(H,37,38)
• InChIKey: UHURSYLLQRQXHJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 123.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
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 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid?

The IUPAC name of 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid (CID 69200417) is 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid.

What is the SMILES notation for 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid?

The canonical SMILES for 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid is [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)N(C)C4CC4)cc3-c3ccc(C)cc3C(=O)O)c[nH]c2c1.

What is the InChIKey of 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid?

The InChIKey is UHURSYLLQRQXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-4-21(27-16-34-28-15-18(29(32)33)6-12-24(27)28)22-11-7-19(30(36)35(3)20-8-9-20)14-25(22)23-10-5-17(2)13-26(23)31(37)38/h5-7,10-16,20-21,34H,4,8-9H2,1-3H3,(H3,32,33)(H,37,38).

What are the key properties of 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid?

2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid has a molecular weight of 508.62 g/mol, XLogP of 5.90, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 69200417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).