(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 226501
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](N1Cc3c(C1=O)cccc3)C(C)C)c[nH]2
• InChI: InChI=1S/C24H27N3O3/c1-15(2)22(27-14-17-6-4-5-7-19(17)24(27)29)23(28)25-11-10-16-13-26-21-9-8-18(30-3)12-20(16)21/h4-9,12-13,15,22,26H,10-11,14H2,1-3H3,(H,25,28)/t22-/m0/s1
• InChIKey: IDJNUCOSDLYMNB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide

Database IDs

• PubChem SID: 164282411
• PubChem CID: 71753666

CALCULATED PROPERTIES

• Acid pKa: 14.965479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3276665
• LogD (pH = 7.4): 3.3276668
• Log P: 3.3276668
• Molar Refractivity: 116.6947 cm^3
• Polarizability: 45.68218 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds