methyl 2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 190436
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: N1(C(Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CC
• Canonical SMILES: CCC(=O)N1Cc2[nH]c3c(c2CC1C(=O)OC)cccc3
• InChI: InChI=1S/C16H18N2O3/c1-3-15(19)18-9-13-11(8-14(18)16(20)21-2)10-6-4-5-7-12(10)17-13/h4-7,14,17H,3,8-9H2,1-2H3
• InChIKey: JOJUVDPSYOEOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 2-propanoyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164246346
• PubChem CID: 4203859

CALCULATED PROPERTIES

• Acid pKa: 15.3581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.736558
• LogD (pH = 7.4): 1.7365581
• Log P: 1.7365581
• Molar Refractivity: 78.3714 cm^3
• Polarizability: 31.498486 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds