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10242-02-1 molecular structure
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5-methyl-1H-indole-3-carboxylic acid

ChemBase ID: 244326
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1(c2c([nH]c1)ccc(c2)C)C(=O)O
Canonical SMILES:
Cc1ccc2c(c1)c(c[nH]2)C(=O)O
InChI:
InChI=1S/C10H9NO2/c1-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey:
TZNAHYKFVSHGDA-UHFFFAOYSA-N

Cite this record

CBID:244326 http://www.chembase.cn/molecule-244326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1H-indole-3-carboxylic acid
IUPAC Traditional name
5-methyl-1H-indole-3-carboxylic acid
Synonyms
5-methyl-1H-indole-3-carboxylic acid
CAS Number
10242-02-1
MDL Number
MFCD06203285
PubChem SID
164300236
PubChem CID
18385291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18385291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5380664  H Acceptors
H Donor LogD (pH = 5.5) 0.28796276 
LogD (pH = 7.4) -1.1206518  Log P 2.2430122 
Molar Refractivity 49.4419 cm3 Polarizability 19.628748 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
183 - 185°C expand Show data source
Hydrophobicity(logP)
2.63 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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