methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 127174
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: CCc1c2c3cc(c(cc3[nH]c2cnc1C(=O)OC)OC)OC
• Canonical SMILES: COC(=O)c1ncc2c(c1CC)c1cc(OC)c(cc1[nH]2)OC
• InChI: InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
• InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: DMCM
• Synonyms: DMCM; DMCM

Database IDs

• CAS Number: 82499-00-1
• PubChem SID: 162221496
• PubChem CID: 104999
• Chemspider ID: 94746
• Wikipedia Title: DMCM

CALCULATED PROPERTIES

• Acid pKa: 11.917336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.702964
• LogD (pH = 7.4): 2.7051485
• Log P: 2.705188
• Molar Refractivity: 85.5372 cm^3
• Polarizability: 35.217308 Å^3
• Polar Surface Area: 73.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87 °C