2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid

C32H31N3O3 — CID 11454939

About 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid

2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid (PubChem CID 11454939) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid
• PubChem CID: 11454939
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid
• SMILES: [H]/N=C(\N)c1ccc2c(c1)C(Cc1ccccc1)CN2Cc1cc(C)ccc1-c1ccc(OC)cc1C(=O)O
• InChI: InChI=1S/C32H31N3O3/c1-20-8-11-26(27-12-10-25(38-2)17-29(27)32(36)37)23(14-20)18-35-19-24(15-21-6-4-3-5-7-21)28-16-22(31(33)34)9-13-30(28)35/h3-14,16-17,24H,15,18-19H2,1-2H3,(H3,33,34)(H,36,37)
• InChIKey: YDHWQKPQSDIQSB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 99.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
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-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid?

The IUPAC name of 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid (CID 11454939) is 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid?

The canonical SMILES for 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc2c(c1)C(Cc1ccccc1)CN2Cc1cc(C)ccc1-c1ccc(OC)cc1C(=O)O.

What is the InChIKey of 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid?

The InChIKey is YDHWQKPQSDIQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-20-8-11-26(27-12-10-25(38-2)17-29(27)32(36)37)23(14-20)18-35-19-24(15-21-6-4-3-5-7-21)28-16-22(31(33)34)9-13-30(28)35/h3-14,16-17,24H,15,18-19H2,1-2H3,(H3,33,34)(H,36,37).

What are the key properties of 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid?

2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid has a molecular weight of 505.62 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 11454939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).