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

• ChemBase ID: 209580
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(C=O)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H10N2O3/c1-19-14(18)11-6-9-8-4-2-3-5-10(8)16-13(9)12(7-17)15-11/h2-7,16H,1H3
• InChIKey: XYPDYIWLMBBKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265490
• PubChem CID: 5578582

CALCULATED PROPERTIES

• Acid pKa: 10.87535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4495761
• LogD (pH = 7.4): 2.4494584
• Log P: 2.449586
• Molar Refractivity: 69.1674 cm^3
• Polarizability: 28.490795 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds