3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid

C₁₇H₁₅ClN₂O₂ — CID 53207385

About 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid

3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid (PubChem CID 53207385) has the molecular formula C₁₇H₁₅ClN₂O₂ and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
• PubChem CID: 53207385
• Molecular Formula: C₁₇H₁₅ClN₂O₂
• Molecular Weight: 314.77 g/mol
• Exact Mass: 314.08
• IUPAC Name: 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1[nH]c2ccccc2c1CNCc1ccc(Cl)cc1
• InChI: InChI=1S/C17H15ClN2O2/c18-12-7-5-11(6-8-12)9-19-10-14-13-3-1-2-4-15(13)20-16(14)17(21)22/h1-8,19-20H,9-10H2,(H,21,22)
• InChIKey: KQHQSBIPNKJMLP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 65.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.77
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid (CID 53207385) is 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1CNCc1ccc(Cl)cc1.

What is the InChIKey of 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid?

The InChIKey is KQHQSBIPNKJMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-12-7-5-11(6-8-12)9-19-10-14-13-3-1-2-4-15(13)20-16(14)17(21)22/h1-8,19-20H,9-10H2,(H,21,22).

What are the key properties of 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid?

3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 314.77 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 53207385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53207385 — identifiers, structure, computed properties (public domain)

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