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

• ChemBase ID: 186709
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: c12c(c3c([nH]1)cccc3)C[C@@H](N[C@H]2c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H18N2O2/c1-23-19(22)16-11-14-13-9-5-6-10-15(13)20-18(14)17(21-16)12-7-3-2-4-8-12/h2-10,16-17,20-21H,11H2,1H3/t16-,17+/m1/s1
• InChIKey: PKHHJECXXHOADW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242619
• PubChem CID: 736465

CALCULATED PROPERTIES

• Acid pKa: 15.185088
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1574295
• LogD (pH = 7.4): 3.2096126
• Log P: 3.21032
• Molar Refractivity: 88.4614 cm^3
• Polarizability: 35.925106 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Trans Isomer
• Classification: Derivatives & analogs of Natural Compounds