tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(2-methyl-2H-chromen-3-yl)methylidene]hydrazinecarbonyl}ethyl]carbamate

• ChemBase ID: 197044
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N/N=C/C1=Cc2c(OC1C)cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N/N=C/C1=Cc2ccccc2OC1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O4/c1-17-19(13-18-9-5-8-12-24(18)34-17)16-29-31-25(32)23(30-26(33)35-27(2,3)4)14-20-15-28-22-11-7-6-10-21(20)22/h5-13,15-17,23,28H,14H2,1-4H3,(H,30,33)(H,31,32)/b29-16+/t17?,23-/m0/s1
• InChIKey: VBYRVFSKLIRPLQ-CWZLKPLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(2-methyl-2H-chromen-3-yl)methylidene]hydrazinecarbonyl}ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(2-methyl-2H-chromen-3-yl)methylidene]hydrazinecarbonyl}ethyl]carbamate

Database IDs

• PubChem SID: 164252954
• PubChem CID: 16398899

CALCULATED PROPERTIES

• Acid pKa: 11.657373
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1846566
• LogD (pH = 7.4): 4.18474
• Log P: 4.1847625
• Molar Refractivity: 134.2421 cm^3
• Polarizability: 52.678253 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds