2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid

C31H26N4O3 — CID 11641874

About 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid

2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid (PubChem CID 11641874) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid
• PubChem CID: 11641874
• Molecular Formula: C31H26N4O3
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid
• SMILES: [H]/N=C(\N)c1ccc2c(Cc3cccc(-c4ccc(C(N)=O)cc4C(=O)O)c3)cn(Cc3ccccc3)c2c1
• InChI: InChI=1S/C31H26N4O3/c32-29(33)22-9-12-26-24(18-35(28(26)16-22)17-19-5-2-1-3-6-19)14-20-7-4-8-21(13-20)25-11-10-23(30(34)36)15-27(25)31(37)38/h1-13,15-16,18H,14,17H2,(H3,32,33)(H2,34,36)(H,37,38)
• InChIKey: CESTZBOAYQBOJC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 135.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid?

The IUPAC name of 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid (CID 11641874) is 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid.

What is the SMILES notation for 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid?

The canonical SMILES for 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid is [H]/N=C(\N)c1ccc2c(Cc3cccc(-c4ccc(C(N)=O)cc4C(=O)O)c3)cn(Cc3ccccc3)c2c1.

What is the InChIKey of 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid?

The InChIKey is CESTZBOAYQBOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3/c32-29(33)22-9-12-26-24(18-35(28(26)16-22)17-19-5-2-1-3-6-19)14-20-7-4-8-21(13-20)25-11-10-23(30(34)36)15-27(25)31(37)38/h1-13,15-16,18H,14,17H2,(H3,32,33)(H2,34,36)(H,37,38).

What are the key properties of 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid?

2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid has a molecular weight of 502.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1-benzyl-6-carbamimidoylindol-3-yl)methyl]phenyl]-5-carbamoylbenzoic acid is sourced from PubChem (CID 11641874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).