3-(1-methyl-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 16238
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: n1(cc(c2ccccc12)C(=O)CC#N)C
• Canonical SMILES: N#CCC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C12H10N2O/c1-14-8-10(12(15)6-7-13)9-4-2-3-5-11(9)14/h2-5,8H,6H2,1H3
• InChIKey: XMHFECXPWICLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(1-methylindol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(Cyanoacetyl)-1-methylindole

Database IDs

• CAS Number: 343778-74-5
• MDL Number: MFCD06656568
• PubChem SID: 160979545
• PubChem CID: 12607123

CALCULATED PROPERTIES

• Acid pKa: 12.685415
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8035086
• LogD (pH = 7.4): 1.8035065
• Log P: 1.8035088
• Molar Refractivity: 57.7674 cm^3
• Polarizability: 22.730621 Å^3
• Polar Surface Area: 45.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%