1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(morpholin-4-yl)butane-1,4-dione

• ChemBase ID: 221674
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c1-26-14-2-3-17-15(12-14)16-13-23(7-6-18(16)21-17)20(25)5-4-19(24)22-8-10-27-11-9-22/h2-3,12,21H,4-11,13H2,1H3
• InChIKey: DDENPUUGQCYMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(morpholin-4-yl)butane-1,4-dione
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(morpholin-4-yl)butane-1,4-dione

Database IDs

• PubChem SID: 164277584
• PubChem CID: 29147953

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0605874
• LogD (pH = 7.4): 0.060587622
• Log P: 0.060587626
• Molar Refractivity: 101.3025 cm^3
• Polarizability: 39.95382 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds