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

• ChemBase ID: 199727
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CN1CCN(CC1)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CN1CCN(CC1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H26N4O3/c1-22-7-9-23(10-8-22)13-19(25)24-12-17-15(11-18(24)20(26)27-2)14-5-3-4-6-16(14)21-17/h3-6,18,21H,7-13H2,1-2H3/t18-/m0/s1
• InChIKey: MQLKRBUHFQVKKG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255637
• PubChem CID: 6351376

CALCULATED PROPERTIES

• Acid pKa: 15.358082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3365407
• LogD (pH = 7.4): 0.3464172
• Log P: 0.77464026
• Molar Refractivity: 103.2236 cm^3
• Polarizability: 41.19113 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds