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1670-84-4 molecular structure
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1H-indole-2-carboxamide

ChemBase ID: 36103
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
c1([nH]c2c(c1)cccc2)C(=O)N
Canonical SMILES:
NC(=O)c1cc2c([nH]1)cccc2
InChI:
InChI=1S/C9H8N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h1-5,11H,(H2,10,12)
InChIKey:
VFHUJFBEFDVZPJ-UHFFFAOYSA-N

Cite this record

CBID:36103 http://www.chembase.cn/molecule-36103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-indole-2-carboxamide
IUPAC Traditional name
1H-indole-2-carboxamide
Synonyms
1H-Indole-2-carboxamide
CAS Number
1670-84-4
MDL Number
MFCD00231036
PubChem SID
160999410
PubChem CID
594832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 594832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.4118595  H Acceptors
H Donor LogD (pH = 5.5) 0.84264916 
LogD (pH = 7.4) 0.8426455  Log P 0.8426492 
Molar Refractivity 46.1004 cm3 Polarizability 18.380348 Å3
Polar Surface Area 58.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
232 - 243 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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