3-[5-({[2-(1H-indol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid hydrochloride

• ChemBase ID: 220029
• Molecular Formular: C22H21ClN2O3
• Molecular Mass: 396.86674
• Monoisotopic Mass: 396.12407022
• SMILES: c1(oc(cc1)CNCCc1c[nH]c2c1cccc2)c1cc(C(=O)O)ccc1.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(o1)CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C22H20N2O3.ClH/c25-22(26)16-5-3-4-15(12-16)21-9-8-18(27-21)14-23-11-10-17-13-24-20-7-2-1-6-19(17)20;/h1-9,12-13,23-24H,10-11,14H2,(H,25,26);1H
• InChIKey: LCZUYWJGOODWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({[2-(1H-indol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid hydrochloride
• IUPAC Traditional name: 3-[5-({[2-(1H-indol-3-yl)ethyl]amino}methyl)furan-2-yl]benzoic acid hydrochloride

Database IDs

• PubChem SID: 164275939
• PubChem CID: 17212853

CALCULATED PROPERTIES

• Acid pKa: 3.9433477
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.448194
• LogD (pH = 7.4): 1.4483984
• Log P: 1.4546326
• Molar Refractivity: 104.4209 cm^3
• Polarizability: 42.28564 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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