methyl 1-(2-phenylethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 187186
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)OC)CCc1ccccc1
• Canonical SMILES: COC(=O)C1NC(CCc2ccccc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O2/c1-25-21(24)19-13-16-15-9-5-6-10-17(15)23-20(16)18(22-19)12-11-14-7-3-2-4-8-14/h2-10,18-19,22-23H,11-13H2,1H3
• InChIKey: DUJNZTWXJYEADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243096
• PubChem CID: 3751156

CALCULATED PROPERTIES

• Acid pKa: 15.295786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.66324
• LogD (pH = 7.4): 3.9386175
• Log P: 3.9435499
• Molar Refractivity: 97.8174 cm^3
• Polarizability: 39.543316 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds