2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

• ChemBase ID: 188193
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c12[nH]c3c(c1CCNC2c1c(O)cccc1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1ccccc1O
• InChI: InChI=1S/C18H18N2O2/c1-22-11-6-7-15-14(10-11)12-8-9-19-17(18(12)20-15)13-4-2-3-5-16(13)21/h2-7,10,17,19-21H,8-9H2,1H3
• InChIKey: SWOFXOFQYMHFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• IUPAC Traditional name: 2-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

Database IDs

• PubChem SID: 164244103
• PubChem CID: 3250885

CALCULATED PROPERTIES

• Acid pKa: 8.141107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.01859539
• LogD (pH = 7.4): 1.5233614
• Log P: 2.131877
• Molar Refractivity: 86.3065 cm^3
• Polarizability: 34.516262 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds