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4771-48-6 molecular structure
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4-methyl-1H-indole-3-carbaldehyde

ChemBase ID: 34097
Molecular Formular: C10H9NO
Molecular Mass: 159.18456
Monoisotopic Mass: 159.06841391
SMILES and InChIs

SMILES:
c1(c[nH]c2c1c(ccc2)C)C=O
Canonical SMILES:
O=Cc1c[nH]c2c1c(C)ccc2
InChI:
InChI=1S/C10H9NO/c1-7-3-2-4-9-10(7)8(6-12)5-11-9/h2-6,11H,1H3
InChIKey:
OXMKZTMGJSTKPG-UHFFFAOYSA-N

Cite this record

CBID:34097 http://www.chembase.cn/molecule-34097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
4-methyl-1H-indole-3-carbaldehyde
Synonyms
4-Methyl-1H-indole-3-carbaldehyde
CAS Number
4771-48-6
MDL Number
MFCD00049345
PubChem SID
160997404
PubChem CID
2762437

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.96455  H Acceptors
H Donor LogD (pH = 5.5) 2.2979314 
LogD (pH = 7.4) 2.2979314  Log P 2.2979314 
Molar Refractivity 48.7697 cm3 Polarizability 19.239567 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188 - 190°C expand Show data source
Hydrophobicity(logP)
2.448 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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