8-chloro-2-(2,2-dimethyloxane-4-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 212321
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1CC(OCC1)(C)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H23ClN2O2/c1-19(2)10-12(6-8-24-19)18(23)22-7-5-17-15(11-22)14-9-13(20)3-4-16(14)21-17/h3-4,9,12,21H,5-8,10-11H2,1-2H3
• InChIKey: YFHSTQZCZUXNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(2,2-dimethyloxane-4-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-chloro-2-(2,2-dimethyloxane-4-carbonyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164268231
• PubChem CID: 4964642

CALCULATED PROPERTIES

• Acid pKa: 15.399392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6936865
• LogD (pH = 7.4): 2.693689
• Log P: 2.6936893
• Molar Refractivity: 95.8684 cm^3
• Polarizability: 38.086002 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds