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842973-82-4 molecular structure
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2-methyl-1-(prop-2-yn-1-yl)-1H-indole-3-carbaldehyde

ChemBase ID: 16853
Molecular Formular: C13H11NO
Molecular Mass: 197.23254
Monoisotopic Mass: 197.08406398
SMILES and InChIs

SMILES:
c12c(c(c(n1CC#C)C)C=O)cccc2
Canonical SMILES:
C#CCn1c2ccccc2c(c1C)C=O
InChI:
InChI=1S/C13H11NO/c1-3-8-14-10(2)12(9-15)11-6-4-5-7-13(11)14/h1,4-7,9H,8H2,2H3
InChIKey:
IXEINIMITYPXLQ-UHFFFAOYSA-N

Cite this record

CBID:16853 http://www.chembase.cn/molecule-16853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-(prop-2-yn-1-yl)-1H-indole-3-carbaldehyde
IUPAC Traditional name
2-methyl-1-(prop-2-yn-1-yl)indole-3-carbaldehyde
Synonyms
2-methyl-1-prop-2-yn-1-yl-1H-indole-3-carbaldehyde
2-Methyl-1-prop-2-ynyl-1H-indole-3-carbaldehyde
CAS Number
842973-82-4
MDL Number
MFCD04342457
PubChem SID
160980160
PubChem CID
956160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 956160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4358306  LogD (pH = 7.4) 2.4358306 
Log P 2.4358306  Molar Refractivity 61.3551 cm3
Polarizability 23.668783 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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