3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

C28H27N3O2 — CID 53207064

About 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 53207064) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
• PubChem CID: 53207064
• Molecular Formula: C28H27N3O2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.21
• IUPAC Name: 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
• SMILES: Cc1ccccc1Cn1c(C(=O)O)c(CNCCc2c[nH]c3ccccc23)c2ccccc21
• InChI: InChI=1S/C28H27N3O2/c1-19-8-2-3-9-21(19)18-31-26-13-7-5-11-23(26)24(27(31)28(32)33)17-29-15-14-20-16-30-25-12-6-4-10-22(20)25/h2-13,16,29-30H,14-15,17-18H2,1H3,(H,32,33)
• InChIKey: FQDBVYMUOXDLJA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 70.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?

The IUPAC name of 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (CID 53207064) is 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is Cc1ccccc1Cn1c(C(=O)O)c(CNCCc2c[nH]c3ccccc23)c2ccccc21.

What is the InChIKey of 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?

The InChIKey is FQDBVYMUOXDLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-19-8-2-3-9-21(19)18-31-26-13-7-5-11-23(26)24(27(31)28(32)33)17-29-15-14-20-16-30-25-12-6-4-10-22(20)25/h2-13,16,29-30H,14-15,17-18H2,1H3,(H,32,33).

What are the key properties of 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?

3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1H-indol-3-yl)ethylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).