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2047-89-4 molecular structure
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5H,6H,7H,8H,9H,10H-cyclohepta[b]indole

ChemBase ID: 120054
Molecular Formular: C13H15N
Molecular Mass: 185.2649
Monoisotopic Mass: 185.12044949
SMILES and InChIs

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

Cite this record

CBID:120054 http://www.chembase.cn/molecule-120054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5H,6H,7H,8H,9H,10H-cyclohepta[b]indole
IUPAC Traditional name
5H,6H,7H,8H,9H,10H-cyclohepta[b]indole
Synonyms
5,6,7,8,9,10-hexahydrocyclohepta[b]indole
2,3-Cycloheptenoindole
Indolo[1,2-b]cycloheptene
5,6,7,8,9,10-Hexahydrocyclohept[b]indole
吲哚(2,3-b)环庚烯
CAS Number
2047-89-4
MDL Number
MFCD00101340
PubChem SID
162214407
PubChem CID
251955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 251955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.278957  H Acceptors
H Donor LogD (pH = 5.5) 3.7329245 
LogD (pH = 7.4) 3.7329245  Log P 3.7329245 
Molar Refractivity 59.2592 cm3 Polarizability 23.968119 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-146°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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