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

• ChemBase ID: 200811
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CN1CCN(CC1)c1cccc(c1C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H32N4O3/c1-18-7-6-10-24(19(18)2)30-13-11-29(12-14-30)17-26(32)31-16-23-21(15-25(31)27(33)34-3)20-8-4-5-9-22(20)28-23/h4-10,25,28H,11-17H2,1-3H3/t25-/m0/s1
• InChIKey: YGUKFOGMGKOUJF-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256721
• PubChem CID: 6353767

CALCULATED PROPERTIES

• Acid pKa: 15.358082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7081563
• LogD (pH = 7.4): 3.6476054
• Log P: 3.6926033
• Molar Refractivity: 133.8045 cm^3
• Polarizability: 52.094322 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds