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

• ChemBase ID: 195359
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N/N=C/C1=Cc2c(OC1)cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N/N=C/C1=Cc2c(OC1)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O4/c1-26(2,3)34-25(32)29-22(13-19-15-27-21-10-6-5-9-20(19)21)24(31)30-28-14-17-12-18-8-4-7-11-23(18)33-16-17/h4-12,14-15,22,27H,13,16H2,1-3H3,(H,29,32)(H,30,31)/b28-14+/t22-/m0/s1
• InChIKey: AVMLVYBCAYBALB-BXPUGBIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251269
• PubChem CID: 6873697

CALCULATED PROPERTIES

• Acid pKa: 11.657638
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7680812
• LogD (pH = 7.4): 3.7681649
• Log P: 3.7681875
• Molar Refractivity: 129.8233 cm^3
• Polarizability: 50.835884 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