1,3-bis(2,3-dihydro-1H-indol-1-yl)propane-1,3-dione

• ChemBase ID: 230722
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: N1(C(=O)CC(=O)N2c3c(CC2)cccc3)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C19H18N2O2/c22-18(20-11-9-14-5-1-3-7-16(14)20)13-19(23)21-12-10-15-6-2-4-8-17(15)21/h1-8H,9-13H2
• InChIKey: PHEUSRFARQHWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2,3-dihydro-1H-indol-1-yl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(2,3-dihydroindol-1-yl)propane-1,3-dione
• Synonyms: 1,3-Bis-(2,3-dihydro-indol-1-yl)-propane-1,3-dione

Database IDs

• CAS Number: 128099-74-1
• MDL Number: MFCD00139220
• PubChem SID: 164286632
• PubChem CID: 2302250

CALCULATED PROPERTIES

• Acid pKa: 13.717848
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3453956
• LogD (pH = 7.4): 2.3453956
• Log P: 2.3453956
• Molar Refractivity: 88.3934 cm^3
• Polarizability: 33.74178 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%