5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indole

• ChemBase ID: 84640
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: [nH]1c2c(c3ccccc13)CCCCCC2
• Canonical SMILES: C1CCCc2c(CC1)[nH]c1c2cccc1
• InChI: InChI=1S/C14H17N/c1-2-4-9-13-11(7-3-1)12-8-5-6-10-14(12)15-13/h5-6,8,10,15H,1-4,7,9H2
• InChIKey: TYLZSGIRJRUUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indole
• IUPAC Traditional name: 5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indole
• Synonyms: 6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indole; 2,3-Cyclooctenoindole; Indolo[1,2-b]cyclooctene; 6,7,8,9,10,11-Hexahydrocyclooct[b]indole; 6,7,8,9,10,11-六氢环辛四烯并[b]吲哚

Database IDs

• CAS Number: 22793-63-1
• MDL Number: MFCD00086346
• PubChem SID: 162071756
• PubChem CID: 272686

CALCULATED PROPERTIES

• Acid pKa: 17.278961
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.177493
• LogD (pH = 7.4): 4.177493
• Log P: 4.177493
• Molar Refractivity: 63.8602 cm^3
• Polarizability: 25.814552 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds