1-methyl-1H-indol-3-yl acetate

• ChemBase ID: 102610
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: Cn1cc(OC(=O)C)c2c1cccc2
• Canonical SMILES: CC(=O)Oc1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H11NO2/c1-8(13)14-11-7-12(2)10-6-4-3-5-9(10)11/h3-7H,1-2H3
• InChIKey: QSVQMVRTWNDRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indol-3-yl acetate
• IUPAC Traditional name: 1-methylindol-3-yl acetate
• Synonyms: 1-methyl-1H-indol-3-yl acetate; N-METHYLINDOXYL ACETATE; N-Methylindoxyl acetate; N-甲基吲哚氧基乙酸酯

Database IDs

• CAS Number: 3260-63-7
• MDL Number: MFCD00056015
• PubChem SID: 162089056
• PubChem CID: 76747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9029448
• LogD (pH = 7.4): 1.9029448
• Log P: 1.9029448
• Molar Refractivity: 53.1736 cm^3
• Polarizability: 21.732412 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C11H11NO2

DETAILS

MP Biomedicals - 02102325

Crystalline