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

• ChemBase ID: 191328
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c12c(CC(N(C2C)C(=O)CC)C(=O)OC)c2c([nH]1)cccc2
• Canonical SMILES: CCC(=O)N1C(Cc2c(C1C)[nH]c1c2cccc1)C(=O)OC
• InChI: InChI=1S/C17H20N2O3/c1-4-15(20)19-10(2)16-12(9-14(19)17(21)22-3)11-7-5-6-8-13(11)18-16/h5-8,10,14,18H,4,9H2,1-3H3
• InChIKey: NFQNBDGQHZZOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247238
• PubChem CID: 3625179

CALCULATED PROPERTIES

• Acid pKa: 15.286695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.153133
• LogD (pH = 7.4): 2.1531332
• Log P: 2.1531332
• Molar Refractivity: 82.7902 cm^3
• Polarizability: 33.34037 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Rare Derivatives of Natural Compounds