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MFCD06247004 molecular structure
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3-(2,3-dihydro-1H-indol-3-yl)propanoic acid

ChemBase ID: 10169
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(CN2)CCC(=O)O
Canonical SMILES:
OC(=O)CCC1CNc2c1cccc2
InChI:
InChI=1S/C11H13NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,8,12H,5-7H2,(H,13,14)
InChIKey:
RTQBHGZHDQGEOT-UHFFFAOYSA-N

Cite this record

CBID:10169 http://www.chembase.cn/molecule-10169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
3-(2,3-dihydro-1H-indol-3-yl)propanoic acid
Synonyms
3-[2,3-Dihydro-1-(1H)-indole]propanoic acid
MDL Number
MFCD06247004
PubChem SID
160973476
PubChem CID
3864552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
006917 external link Add to cart Please log in.
Data Source Data ID
PubChem 3864552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6014106  H Acceptors
H Donor LogD (pH = 5.5) 0.4867087 
LogD (pH = 7.4) -1.1959802  Log P 0.8270861 
Molar Refractivity 54.9004 cm3 Polarizability 20.457733 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
75-77°C 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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