methyl 1-[4-methoxy-3-(methoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride

• ChemBase ID: 189936
• Molecular Formular: C22H25ClN2O4
• Molecular Mass: 416.8979
• Monoisotopic Mass: 416.15028497
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COC)C(=O)OC.Cl
• Canonical SMILES: COCc1cc(ccc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)OC.Cl
• InChI: InChI=1S/C22H24N2O4.ClH/c1-26-12-14-10-13(8-9-19(14)27-2)20-21-16(11-18(24-20)22(25)28-3)15-6-4-5-7-17(15)23-21;/h4-10,18,20,23-24H,11-12H2,1-3H3;1H
• InChIKey: WQQIUSTVCBUVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[4-methoxy-3-(methoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-[4-methoxy-3-(methoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride

Database IDs

• PubChem SID: 164245846
• PubChem CID: 52993670

CALCULATED PROPERTIES

• Acid pKa: 15.185083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8897314
• LogD (pH = 7.4): 2.9279163
• Log P: 2.9284256
• Molar Refractivity: 106.4917 cm^3
• Polarizability: 42.774757 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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