3-isocyanato-1-methyl-1H-indole

• ChemBase ID: 115698
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(cc(c2c1cccc2)N=C=O)C
• Canonical SMILES: O=C=Nc1cn(c2c1cccc2)C
• InChI: InChI=1S/C10H8N2O/c1-12-6-9(11-7-13)8-4-2-3-5-10(8)12/h2-6H,1H3
• InChIKey: KONDNSIYLUAZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-1-methyl-1H-indole
• IUPAC Traditional name: 3-isocyanato-1-methylindole
• Synonyms: 3-Isocyanato-1-methyl-1H-indole

Database IDs

• CAS Number: 124808-78-2
• MDL Number: MFCD11588129
• PubChem SID: 162100869
• PubChem CID: 19820427

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: 19.615414 Å^3
• Polar Surface Area: 34.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.359

Product Information

• Purity: 95+%