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86704-55-4 molecular structure
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2-(2-methyl-1H-indol-1-yl)acetic acid

ChemBase ID: 16467
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c12n(c(cc1cccc2)C)CC(=O)O
Canonical SMILES:
OC(=O)Cn1c(C)cc2c1cccc2
InChI:
InChI=1S/C11H11NO2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)
InChIKey:
MGICLRNAZXDKAT-UHFFFAOYSA-N

Cite this record

CBID:16467 http://www.chembase.cn/molecule-16467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1H-indol-1-yl)acetic acid
IUPAC Traditional name
(2-methylindol-1-yl)acetic acid
Synonyms
2-(2-methyl-1H-indol-1-yl)acetic acid
(2-Methyl-indol-1-yl)-acetic acid
(2-methyl-1H-indol-1-yl)acetic acid
CAS Number
86704-55-4
MDL Number
MFCD01179130
PubChem SID
160979774
PubChem CID
3126952

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5438533  H Acceptors
H Donor LogD (pH = 5.5) 0.9726728 
LogD (pH = 7.4) -0.79995996  Log P 1.9732285 
Molar Refractivity 53.2755 cm3 Polarizability 21.487537 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184 - 186°C expand Show data source
Hydrophobicity(logP)
2.479 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
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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