2-{[2-(1H-indol-3-yl)ethyl]amino}-1-(3-nitrophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 183251
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: [N+](=O)(c1cc(C(O)CNCCc2c[nH]c3c2cccc3)ccc1)[O-].Cl
• Canonical SMILES: OC(c1cccc(c1)[N+](=O)[O-])CNCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C18H19N3O3.ClH/c22-18(13-4-3-5-15(10-13)21(23)24)12-19-9-8-14-11-20-17-7-2-1-6-16(14)17;/h1-7,10-11,18-20,22H,8-9,12H2;1H
• InChIKey: KFOQNMWWEFCRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-indol-3-yl)ethyl]amino}-1-(3-nitrophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-{[2-(1H-indol-3-yl)ethyl]amino}-1-(3-nitrophenyl)ethanol hydrochloride

Database IDs

• PubChem SID: 164239161
• PubChem CID: 13927811

CALCULATED PROPERTIES

• Acid pKa: 13.855706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2310711
• LogD (pH = 7.4): 0.79881305
• Log P: 2.9531403
• Molar Refractivity: 93.0473 cm^3
• Polarizability: 36.40911 Å^3
• Polar Surface Area: 93.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds