methyl (2S)-4-methyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}pentanoate

• ChemBase ID: 216364
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: [nH]1c2c(c3c1cccc3)cc(C(=O)N[C@H](C(=O)OC)CC(C)C)nc2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ncc2c(c1)c1ccccc1[nH]2)CC(C)C
• InChI: InChI=1S/C19H21N3O3/c1-11(2)8-16(19(24)25-3)22-18(23)15-9-13-12-6-4-5-7-14(12)21-17(13)10-20-15/h4-7,9-11,16,21H,8H2,1-3H3,(H,22,23)/t16-/m0/s1
• InChIKey: CTOFLACLODXZBA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-methyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}pentanoate
• IUPAC Traditional name: methyl (2S)-4-methyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}pentanoate

Database IDs

• PubChem SID: 164272274
• PubChem CID: 3082576

CALCULATED PROPERTIES

• Acid pKa: 12.408886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7801173
• LogD (pH = 7.4): 2.7801278
• Log P: 2.7801318
• Molar Refractivity: 93.9396 cm^3
• Polarizability: 38.649952 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds