4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)benzoic acid hydrochloride

• ChemBase ID: 220133
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C18H18N2O2.ClH/c21-18(22)14-7-5-13(6-8-14)11-19-10-9-15-12-20-17-4-2-1-3-16(15)17;/h1-8,12,19-20H,9-11H2,(H,21,22);1H
• InChIKey: HCJGBJNGWMCHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-({[2-(1H-indol-3-yl)ethyl]amino}methyl)benzoic acid hydrochloride

Database IDs

• PubChem SID: 164276043
• PubChem CID: 17158295

CALCULATED PROPERTIES

• Acid pKa: 3.7845552
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.82284325
• LogD (pH = 7.4): 0.828719
• Log P: 0.8291378
• Molar Refractivity: 87.0163 cm^3
• Polarizability: 34.449062 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds