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

• ChemBase ID: 187724
• Molecular Formular: C27H28ClN3O5
• Molecular Mass: 509.98132
• Monoisotopic Mass: 509.17174869
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1cc(c([N+](=O)[O-])cc1)C)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc(cc1COc1ccc(c(c1)C)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OC.Cl
• InChI: InChI=1S/C27H27N3O5.ClH/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27;/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3;1H
• InChIKey: AFGFVDHHKHRWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 6-methoxy-1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• PubChem SID: 164243634
• PubChem CID: 52993540

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4409215
• LogD (pH = 7.4): 4.1633663
• Log P: 5.0793514
• Molar Refractivity: 134.2305 cm^3
• Polarizability: 52.120422 Å^3
• Polar Surface Area: 101.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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