methyl (3S)-2-[2-(morpholin-4-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 201746
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CN1CCOCC1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CN1CCOCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H23N3O4/c1-25-19(24)17-10-14-13-4-2-3-5-15(13)20-16(14)11-22(17)18(23)12-21-6-8-26-9-7-21/h2-5,17,20H,6-12H2,1H3/t17-/m0/s1
• InChIKey: YOEOUUIWJBIAAY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-2-[2-(morpholin-4-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-2-[2-(morpholin-4-yl)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164257656
• PubChem CID: 6351633

CALCULATED PROPERTIES

• Acid pKa: 15.358082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48328158
• LogD (pH = 7.4): 0.7053084
• Log P: 0.70902026
• Molar Refractivity: 96.248 cm^3
• Polarizability: 38.517952 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds