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431983-71-0 molecular structure
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methyl 2-(3-formyl-2-methyl-1H-indol-1-yl)acetate

ChemBase ID: 11466
Molecular Formular: C13H13NO3
Molecular Mass: 231.24722
Monoisotopic Mass: 231.08954328
SMILES and InChIs

SMILES:
n1(c(c(c2c1cccc2)C=O)C)CC(=O)OC
Canonical SMILES:
COC(=O)Cn1c2ccccc2c(c1C)C=O
InChI:
InChI=1S/C13H13NO3/c1-9-11(8-15)10-5-3-4-6-12(10)14(9)7-13(16)17-2/h3-6,8H,7H2,1-2H3
InChIKey:
GLTOPUVGYLBJTJ-UHFFFAOYSA-N

Cite this record

CBID:11466 http://www.chembase.cn/molecule-11466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-formyl-2-methyl-1H-indol-1-yl)acetate
IUPAC Traditional name
methyl 2-(3-formyl-2-methylindol-1-yl)acetate
Synonyms
(3-Formyl-2-methyl-indol-1-yl)-acetic acid methyl ester
methyl (3-formyl-2-methyl-1H-indol-1-yl)acetate
CAS Number
431983-71-0
MDL Number
MFCD02909100
PubChem SID
160974773
PubChem CID
712519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 712519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8316249  LogD (pH = 7.4) 1.8316249 
Log P 1.8316249  Molar Refractivity 64.6286 cm3
Polarizability 25.479752 Å3 Polar Surface Area 48.3 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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