5-isocyanato-1-methyl-1H-indole

• ChemBase ID: 101245
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(c2c(cc1)cc(N=C=O)cc2)C
• Canonical SMILES: O=C=Nc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C10H8N2O/c1-12-5-4-8-6-9(11-7-13)2-3-10(8)12/h2-6H,1H3
• InChIKey: RDQRMCJCROUHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1-methyl-1H-indole
• IUPAC Traditional name: 5-isocyanato-1-methylindole
• Synonyms: 5-isocyanato-1-methyl-1H-indole

Database IDs

• CAS Number: 884507-16-8
• MDL Number: MFCD09702358
• PubChem SID: 162087054
• PubChem CID: 24229489

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: 19.60779 Å^3
• Polar Surface Area: 34.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%