1,2,5,7-tetramethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 18518
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: n1(c(c(c2c1c(cc(c2)C)C)C=O)C)C
• Canonical SMILES: O=Cc1c2cc(C)cc(c2n(c1C)C)C
• InChI: InChI=1S/C13H15NO/c1-8-5-9(2)13-11(6-8)12(7-15)10(3)14(13)4/h5-7H,1-4H3
• InChIKey: TXIBTXYJSUNNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,7-tetramethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1,2,5,7-tetramethylindole-3-carbaldehyde
• Synonyms: 1,2,5,7-Tetramethyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08144094
• PubChem SID: 160981825
• PubChem CID: 6484171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2345903
• LogD (pH = 7.4): 3.2345903
• Log P: 3.2345903
• Molar Refractivity: 63.8573 cm^3
• Polarizability: 24.530556 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false