N-[2-(1H-indol-3-yl)ethyl]-4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 221359
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C1(=O)N(Cc2c1cccc2)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21(23-12-11-16-14-24-20-9-4-3-7-18(16)20)10-5-13-25-15-17-6-1-2-8-19(17)22(25)27/h1-4,6-9,14,24H,5,10-13,15H2,(H,23,26)
• InChIKey: ZDLMKCYDDUFNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4-(1-oxo-3H-isoindol-2-yl)butanamide

Database IDs

• PubChem SID: 164277269
• PubChem CID: 29147158

CALCULATED PROPERTIES

• Acid pKa: 15.125752
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5547519
• LogD (pH = 7.4): 2.5547526
• Log P: 2.5547526
• Molar Refractivity: 106.1964 cm^3
• Polarizability: 41.334465 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds