3-(adamantane-1-carbonyl)-1-pentyl-1H-indole

• ChemBase ID: 125570
• Molecular Formular: C24H31NO
• Molecular Mass: 349.50904
• Monoisotopic Mass: 349.24056462
• SMILES: CCCCCn1cc(c2c1cccc2)C(=O)C12CC3CC(C1)CC(C3)C2
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3
• InChIKey: SHWDYCMMUPPWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantane-1-carbonyl)-1-pentyl-1H-indole
• IUPAC Traditional name: 3-(adamantane-1-carbonyl)-1-pentylindole
• Synonyms: AB-001

Database IDs

• CAS Number: 1345973-49-0
• PubChem SID: 162219920
• PubChem CID: 57404070
• Chemspider ID: 26286891
• Wikipedia Title: AB-001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.224921
• LogD (pH = 7.4): 6.224921
• Log P: 6.224921
• Molar Refractivity: 106.6632 cm^3
• Polarizability: 42.863857 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Illegal in Russia