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

• ChemBase ID: 223093
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-26-14-4-5-17-15(12-14)16-13-23(11-8-18(16)21-17)20(25)7-6-19(24)22-9-2-3-10-22/h4-5,12,21H,2-3,6-11,13H2,1H3
• InChIKey: BMLGHBBACQZINM-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-(pyrrolidin-1-yl)butane-1,4-dione
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidin-1-yl)butane-1,4-dione

Database IDs

• PubChem SID: 164279003
• PubChem CID: 45490689

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68488526
• LogD (pH = 7.4): 0.68488556
• Log P: 0.68488556
• Molar Refractivity: 99.769 cm^3
• Polarizability: 39.255615 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds