(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 226496
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](N1Cc3c(C1=O)cccc3)CC(C)C)c[nH]2
• InChI: InChI=1S/C25H29N3O3/c1-16(2)12-23(28-15-18-6-4-5-7-20(18)25(28)30)24(29)26-11-10-17-14-27-22-9-8-19(31-3)13-21(17)22/h4-9,13-14,16,23,27H,10-12,15H2,1-3H3,(H,26,29)/t23-/m0/s1
• InChIKey: WGOJSLIWWSPMRS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide

Database IDs

• PubChem SID: 164282406
• PubChem CID: 71753661

CALCULATED PROPERTIES

• Acid pKa: 14.984707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6942816
• LogD (pH = 7.4): 3.6942818
• Log P: 3.6942818
• Molar Refractivity: 121.3727 cm^3
• Polarizability: 47.525944 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds