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

• ChemBase ID: 199839
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CN1CCCCCC1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CN1CCCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H27N3O3/c1-27-21(26)19-12-16-15-8-4-5-9-17(15)22-18(16)13-24(19)20(25)14-23-10-6-2-3-7-11-23/h4-5,8-9,19,22H,2-3,6-7,10-14H2,1H3/t19-/m0/s1
• InChIKey: FKZBLEDLBOMWSA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255749
• PubChem CID: 6351398

CALCULATED PROPERTIES

• Acid pKa: 15.358082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20109342
• LogD (pH = 7.4): 1.5574402
• Log P: 2.2224555
• Molar Refractivity: 103.9165 cm^3
• Polarizability: 41.507366 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