methyl (2S)-2-({1-phenyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanoate

• ChemBase ID: 215981
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C22H19N3O3/c1-13(22(27)28-2)23-21(26)18-12-16-15-10-6-7-11-17(15)24-20(16)19(25-18)14-8-4-3-5-9-14/h3-13,24H,1-2H3,(H,23,26)/t13-/m0/s1
• InChIKey: QESKDYLWFPTWRI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-phenyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanoate
• IUPAC Traditional name: methyl (2S)-2-({1-phenyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanoate

Database IDs

• PubChem SID: 164271891
• PubChem CID: 7097562

CALCULATED PROPERTIES

• Acid pKa: 12.3690195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5590923
• LogD (pH = 7.4): 3.559093
• Log P: 3.5590973
• Molar Refractivity: 105.0302 cm^3
• Polarizability: 44.137947 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds