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

• ChemBase ID: 201685
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)CN2C(CC)CCCC2)[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC
• Canonical SMILES: CCC1CCCCN1CC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C22H29N3O3/c1-3-15-8-6-7-11-24(15)14-21(26)25-13-19-17(12-20(25)22(27)28-2)16-9-4-5-10-18(16)23-19/h4-5,9-10,15,20,23H,3,6-8,11-14H2,1-2H3/t15?,20-/m0/s1
• InChIKey: FKCDQXJINAXMSS-MBABXSBOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257595
• PubChem CID: 16399905

CALCULATED PROPERTIES

• Acid pKa: 15.358082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21858706
• LogD (pH = 7.4): 1.986014
• Log P: 2.7169843
• Molar Refractivity: 108.2583 cm^3
• Polarizability: 43.350464 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds