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16176-74-2 molecular structure
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2-(1H-indol-4-yl)acetic acid

ChemBase ID: 287544
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
OC(=O)Cc1c2cc[nH]c2ccc1
Canonical SMILES:
OC(=O)Cc1cccc2c1cc[nH]2
InChI:
InChI=1S/C10H9NO2/c12-10(13)6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6H2,(H,12,13)
InChIKey:
XYJNAOLVFGLFTJ-UHFFFAOYSA-N

Cite this record

CBID:287544 http://www.chembase.cn/molecule-287544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-indol-4-yl)acetic acid
IUPAC Traditional name
1H-indol-4-ylacetic acid
Synonyms
2-(1H-Indol-4-yl)acetic acid
CAS Number
16176-74-2
MDL Number
MFCD09837549
PubChem SID
180673075
PubChem CID
12553829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD157733 Please log in.
Data Source Data ID
PubChem 12553829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.658083  H Acceptors
H Donor LogD (pH = 5.5) 0.8103392 
LogD (pH = 7.4) -0.96733046  Log P 1.7097561 
Molar Refractivity 48.4521 cm3 Polarizability 19.722084 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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