1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 11562
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: C(=O)(Cn1c(c(c2c1cccc2)C=O)C)N1c2c(CC1)cccc2
• Canonical SMILES: O=Cc1c2ccccc2n(c1C)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H18N2O2/c1-14-17(13-23)16-7-3-5-9-19(16)22(14)12-20(24)21-11-10-15-6-2-4-8-18(15)21/h2-9,13H,10-12H2,1H3
• InChIKey: XMCBRHYERQRUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylindole-3-carbaldehyde
• Synonyms: 1-[2-(2,3-Dihydro-indol-1-yl)-2-oxo-ethyl]-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 433963-38-3
• MDL Number: MFCD03216678
• PubChem SID: 160974869
• PubChem CID: 783760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0239873
• LogD (pH = 7.4): 3.0239873
• Log P: 3.0239873
• Molar Refractivity: 94.5623 cm^3
• Polarizability: 36.64167 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false