2-(adamantan-1-yl)-7-methyl-1H-indole

• ChemBase ID: 59349
• Molecular Formular: C19H23N
• Molecular Mass: 265.39262
• Monoisotopic Mass: 265.18304974
• SMILES: C1C2(CC3CC1CC(C2)C3)c1cc2c([nH]1)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1[nH]c(c2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H23N/c1-12-3-2-4-16-8-17(20-18(12)16)19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15,20H,5-7,9-11H2,1H3
• InChIKey: YCYDCVWFCSMGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-7-methyl-1H-indole
• IUPAC Traditional name: 2-(adamantan-1-yl)-7-methyl-1H-indole
• Synonyms: 2-(1-Adamantyl)-7-methyl-1H-indole

Database IDs

• MDL Number: MFCD05224835
• PubChem SID: 162064112
• PubChem CID: 51342224

CALCULATED PROPERTIES

• Acid pKa: 16.461292
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.854072
• LogD (pH = 7.4): 4.854072
• Log P: 4.854072
• Molar Refractivity: 82.7713 cm^3
• Polarizability: 33.55235 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false