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

• ChemBase ID: 119832
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1ccc(cc1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NC(c2ccc(cc2)C(C)C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H24N2O2/c1-13(2)14-8-10-15(11-9-14)20-21-17(12-19(24-20)22(25)26-3)16-6-4-5-7-18(16)23-21/h4-11,13,19-20,23-24H,12H2,1-3H3/t19-,20?/m0/s1
• InChIKey: PYFUFWIRRAVVMB-XJDOXCRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-1-[4-(propan-2-yl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-1-(4-isopropylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• Synonyms: (3S)-methyl 1-(4-isopropylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 162108183
• PubChem CID: 16394647

CALCULATED PROPERTIES

• Acid pKa: 15.185088
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.399603
• LogD (pH = 7.4): 4.4545813
• Log P: 4.4553294
• Molar Refractivity: 102.6522 cm^3
• Polarizability: 41.382195 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds