4-isocyanato-1-methyl-1H-indole

• ChemBase ID: 101280
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c12ccn(c1cccc2N=C=O)C
• Canonical SMILES: O=C=Nc1cccc2c1ccn2C
• InChI: InChI=1S/C10H8N2O/c1-12-6-5-8-9(11-7-13)3-2-4-10(8)12/h2-6H,1H3
• InChIKey: TVGVHXVLMROUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1-methyl-1H-indole
• IUPAC Traditional name: 4-isocyanato-1-methylindole
• Synonyms: 4-isocyanato-1-methyl-1H-indole

Database IDs

• CAS Number: 887922-92-1
• MDL Number: MFCD08690262
• PubChem SID: 162089183
• PubChem CID: 18525783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2052395
• LogD (pH = 7.4): 2.2052395
• Log P: 2.2052395
• Molar Refractivity: 51.1132 cm^3
• Polarizability: 19.612698 Å^3
• Polar Surface Area: 34.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%