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

• ChemBase ID: 120054
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: [nH]1c2c(c3c1cccc3)CCCCC2
• Canonical SMILES: C1CCc2c(CC1)c1c([nH]2)cccc1
• InChI: InChI=1S/C13H15N/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1/h4-5,7,9,14H,1-3,6,8H2
• InChIKey: XZUJMYLNFZHNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indole
• IUPAC Traditional name: 5H,6H,7H,8H,9H,10H-cyclohepta[b]indole
• Synonyms: 2,3-Cycloheptenoindole; Indolo[1,2-b]cycloheptene; 5,6,7,8,9,10-Hexahydrocyclohept[b]indole; 5,6,7,8,9,10-hexahydrocyclohepta[b]indole; 吲哚(2,3-b)环庚烯

Database IDs

• CAS Number: 2047-89-4
• MDL Number: MFCD00101340
• PubChem SID: 162214407
• PubChem CID: 251955

CALCULATED PROPERTIES

• Acid pKa: 17.278957
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7329245
• LogD (pH = 7.4): 3.7329245
• Log P: 3.7329245
• Molar Refractivity: 59.2592 cm^3
• Polarizability: 23.968119 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds