1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]azepane

• ChemBase ID: 189949
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2CCCCCC2)c(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1CN1CCCCCC1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H31N3O/c1-29-23-11-10-18(16-19(23)17-28-14-6-2-3-7-15-28)24-25-21(12-13-26-24)20-8-4-5-9-22(20)27-25/h4-5,8-11,16,24,26-27H,2-3,6-7,12-15,17H2,1H3
• InChIKey: MZVGBLCKPWUHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]azepane
• IUPAC Traditional name: 1-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]azepane

Database IDs

• PubChem SID: 164245859
• PubChem CID: 3757547

CALCULATED PROPERTIES

• Polarizability: 47.658966 Å^3
• Polar Surface Area: 40.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98255336
• LogD (pH = 7.4): 2.3079753
• Log P: 4.453147
• Molar Refractivity: 119.6113 cm^3

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds