1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 221123
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C15H18N2O2/c1-3-15(18)17-7-6-14-12(9-17)11-8-10(19-2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3
• InChIKey: XITCWIIOJSHQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

Database IDs

• PubChem SID: 164277033
• PubChem CID: 42507251

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5143514
• LogD (pH = 7.4): 1.5143516
• Log P: 1.5143516
• Molar Refractivity: 74.346 cm^3
• Polarizability: 29.576435 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds