ethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 183372
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCCCC(=O)NC(C(=O)OCC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C27H29N3O5/c1-2-35-27(34)23(16-18-17-28-22-13-8-7-10-19(18)22)29-24(31)14-4-3-9-15-30-25(32)20-11-5-6-12-21(20)26(30)33/h5-8,10-13,17,23,28H,2-4,9,14-16H2,1H3,(H,29,31)
• InChIKey: RXSLKOLABQRNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamido]-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: ethyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanamido]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164239282
• PubChem CID: 2787187

CALCULATED PROPERTIES

• Acid pKa: 12.163989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5311646
• LogD (pH = 7.4): 3.5311584
• Log P: 3.5311651
• Molar Refractivity: 131.4731 cm^3
• Polarizability: 51.153263 Å^3
• Polar Surface Area: 108.57 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds