1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid

C29H30N2O3 — CID 53207369

About 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid

1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid (PubChem CID 53207369) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
• PubChem CID: 53207369
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid
• SMILES: C=Cc1ccc(Cn2c(C(=O)O)c(CNCCc3ccc(OCC)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C29H30N2O3/c1-3-21-9-11-23(12-10-21)20-31-27-8-6-5-7-25(27)26(28(31)29(32)33)19-30-18-17-22-13-15-24(16-14-22)34-4-2/h3,5-16,30H,1,4,17-20H2,2H3,(H,32,33)
• InChIKey: GMHXPIOWJSSUCR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid?

The IUPAC name of 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid (CID 53207369) is 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid.

What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid?

The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid is C=Cc1ccc(Cn2c(C(=O)O)c(CNCCc3ccc(OCC)cc3)c3ccccc32)cc1.

What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid?

The InChIKey is GMHXPIOWJSSUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-3-21-9-11-23(12-10-21)20-31-27-8-6-5-7-25(27)26(28(31)29(32)33)19-30-18-17-22-13-15-24(16-14-22)34-4-2/h3,5-16,30H,1,4,17-20H2,2H3,(H,32,33).

What are the key properties of 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid?

1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethenylphenyl)methyl]-3-[[2-(4-ethoxyphenyl)ethylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).