N-[(1R)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(4-methoxyphenyl)methylidene]hydrazinecarbonyl}ethyl]acetamide

• ChemBase ID: 194937
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)N/N=C/c1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=N/NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C
• InChI: InChI=1S/C21H22N4O3/c1-14(26)24-20(11-16-13-22-19-6-4-3-5-18(16)19)21(27)25-23-12-15-7-9-17(28-2)10-8-15/h3-10,12-13,20,22H,11H2,1-2H3,(H,24,26)(H,25,27)/b23-12+/t20-/m1/s1
• InChIKey: OJJXMBRVLXUZAI-NVAXRVGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(4-methoxyphenyl)methylidene]hydrazinecarbonyl}ethyl]acetamide
• IUPAC Traditional name: N-[(1R)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(4-methoxyphenyl)methylidene]hydrazinecarbonyl}ethyl]acetamide

Database IDs

• PubChem SID: 164250847
• PubChem CID: 9560521

CALCULATED PROPERTIES

• Acid pKa: 11.605394
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1696656
• LogD (pH = 7.4): 2.169832
• Log P: 2.1698585
• Molar Refractivity: 107.0311 cm^3
• Polarizability: 41.82042 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds