1-[1-(3,4-dimethoxyphenyl)-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol hydrochloride

• ChemBase ID: 187578
• Molecular Formular: C29H33ClN2O4
• Molecular Mass: 509.03632
• Monoisotopic Mass: 508.21288523
• SMILES: c12c(c3c([nH]1)cccc3)CC(N(C2c1cc(c(cc1)OC)OC)CC(COc1ccccc1)O)C.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1N(CC(COc2ccccc2)O)C(C)Cc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C29H32N2O4.ClH/c1-19-15-24-23-11-7-8-12-25(23)30-28(24)29(20-13-14-26(33-2)27(16-20)34-3)31(19)17-21(32)18-35-22-9-5-4-6-10-22;/h4-14,16,19,21,29-30,32H,15,17-18H2,1-3H3;1H
• InChIKey: VOCFWKHIERXCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol hydrochloride
• IUPAC Traditional name: 1-[1-(3,4-dimethoxyphenyl)-3-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-phenoxypropan-2-ol hydrochloride

Database IDs

• PubChem SID: 164243488
• PubChem CID: 52993525

CALCULATED PROPERTIES

• Acid pKa: 14.073757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.079989
• LogD (pH = 7.4): 4.844892
• Log P: 4.8724813
• Molar Refractivity: 137.017 cm^3
• Polarizability: 54.683468 Å^3
• Polar Surface Area: 66.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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