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

• ChemBase ID: 60166
• Molecular Formular: C18H21N
• Molecular Mass: 251.36604
• Monoisotopic Mass: 251.16739968
• SMILES: C1C2CC3CC1(CC(C2)C3)c1cc2c([nH]1)cccc2
• Canonical SMILES: c1ccc2c(c1)[nH]c(c2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H21N/c1-2-4-16-15(3-1)8-17(19-16)18-9-12-5-13(10-18)7-14(6-12)11-18/h1-4,8,12-14,19H,5-7,9-11H2
• InChIKey: DBJPZADKGMQNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01837293
• PubChem SID: 162025907
• PubChem CID: 3110949

CALCULATED PROPERTIES

• Acid pKa: 16.136482
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.3406506
• LogD (pH = 7.4): 4.3406506
• Log P: 4.3406506
• Molar Refractivity: 77.7301 cm^3
• Polarizability: 31.787537 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