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

• ChemBase ID: 221057
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C18H24N2O2/c1-3-4-5-6-18(21)20-10-9-17-15(12-20)14-11-13(22-2)7-8-16(14)19-17/h7-8,11,19H,3-6,9-10,12H2,1-2H3
• InChIKey: RQROOQKGSLIJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276967
• PubChem CID: 42507183

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8480568
• LogD (pH = 7.4): 2.8480577
• Log P: 2.8480577
• Molar Refractivity: 88.149 cm^3
• Polarizability: 35.111263 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds