ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 130260
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1ccccc1COc1ccc2c(c1)c1c([nH]2)cnc(C(=O)OCC)c1COC
• Canonical SMILES: COCc1c(ncc2c1c1cc(OCc3ccccc3)ccc1[nH]2)C(=O)OCC
• InChI: InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
• InChIKey: ALBKMJDFBZVHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
• Synonyms: ZK-93423

Database IDs

• CAS Number: 83910-44-5
• PubChem SID: 162224540
• PubChem CID: 121926
• Chemspider ID: 108771
• Wikipedia Title: ZK-93423

CALCULATED PROPERTIES

• Acid pKa: 11.724037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.861763
• LogD (pH = 7.4): 3.861907
• Log P: 3.861927
• Molar Refractivity: 110.3601 cm^3
• Polarizability: 44.92248 Å^3
• Polar Surface Area: 73.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: legal