1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 128142
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c1cc(C)cc2c1[nH]c1c2CCNC1Cc1cc(OC)c(cc1)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1NCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C21H24N2O2/c1-13-4-6-17-16(10-13)15-8-9-22-18(21(15)23-17)11-14-5-7-19(24-2)20(12-14)25-3/h4-7,10,12,18,22-23H,8-9,11H2,1-3H3
• InChIKey: GDAJGLDMCDMPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: LY-272,015; 1-[(3,4-Dimethoxyphenyl)methy]-2,3,4,9-tetrahydro-6-methyl-1''H''-pyrido[3,4-''b'']indole; LY-272,015

Database IDs

• CAS Number: 172895-15-7
• PubChem SID: 162222456
• PubChem CID: 9929424
• Wikipedia Title: LY-272,015

CALCULATED PROPERTIES

• Acid pKa: 16.606283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7632774
• LogD (pH = 7.4): 2.1203337
• Log P: 3.8612266
• Molar Refractivity: 100.585 cm^3
• Polarizability: 39.97414 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true