Home > Compound List > Compound details
MFCD09954811 molecular structure
click picture or here to close

2-(4-methyl-1H-indol-3-yl)acetic acid

ChemBase ID: 270250
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c1(c[nH]c2c1c(ccc2)C)CC(=O)O
Canonical SMILES:
OC(=O)Cc1c[nH]c2c1c(C)ccc2
InChI:
InChI=1S/C11H11NO2/c1-7-3-2-4-9-11(7)8(6-12-9)5-10(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)
InChIKey:
HCJHZUYDCZGMHA-UHFFFAOYSA-N

Cite this record

CBID:270250 http://www.chembase.cn/molecule-270250.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-1H-indol-3-yl)acetic acid
IUPAC Traditional name
(4-methyl-1H-indol-3-yl)acetic acid
Synonyms
2-(4-methyl-1H-indol-3-yl)acetic acid
MDL Number
MFCD09954811
PubChem SID
164326160
PubChem CID
22490432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69039 external link Add to cart Please log in.
Data Source Data ID
PubChem 22490432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7553744  H Acceptors
H Donor LogD (pH = 5.5) 1.4073664 
LogD (pH = 7.4) -0.3692132  Log P 2.2231774 
Molar Refractivity 53.4933 cm3 Polarizability 21.487543 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
149 - 151°C expand Show data source
Hydrophobicity(logP)
1.903 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle