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

• ChemBase ID: 198867
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CN1CCCCC1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CN1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H25N3O3/c1-26-20(25)18-11-15-14-7-3-4-8-16(14)21-17(15)12-23(18)19(24)13-22-9-5-2-6-10-22/h3-4,7-8,18,21H,2,5-6,9-13H2,1H3/t18-/m0/s1
• InChIKey: CLJLWXNNSFTCKC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254777
• PubChem CID: 6353673

CALCULATED PROPERTIES

• Acid pKa: 15.358082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20149851
• LogD (pH = 7.4): 1.430765
• Log P: 1.7778869
• Molar Refractivity: 99.3155 cm^3
• Polarizability: 39.664597 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds