methyl (2Z)-3-{[2-(1H-indol-3-yl)ethyl]amino}-2-nitroprop-2-enoate

• ChemBase ID: 181956
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: C(=C\NCCc1c[nH]c2c1cccc2)(\[N+](=O)[O-])/C(=O)OC
• Canonical SMILES: COC(=O)/C(=C/NCCc1c[nH]c2c1cccc2)/[N+](=O)[O-]
• InChI: InChI=1S/C14H15N3O4/c1-21-14(18)13(17(19)20)9-15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,15-16H,6-7H2,1H3/b13-9-
• InChIKey: IBIQYSNEQDHAOQ-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-3-{[2-(1H-indol-3-yl)ethyl]amino}-2-nitroprop-2-enoate
• IUPAC Traditional name: methyl (2Z)-3-{[2-(1H-indol-3-yl)ethyl]amino}-2-nitroprop-2-enoate

Database IDs

• PubChem SID: 164237866
• PubChem CID: 1633664

CALCULATED PROPERTIES

• Acid pKa: 17.163382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7182124
• LogD (pH = 7.4): 1.718213
• Log P: 1.718213
• Molar Refractivity: 77.2181 cm^3
• Polarizability: 30.072042 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds