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380922-37-2 molecular structure
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1-methyl-2,3-dihydro-1H-indole-5-carboxylic acid

ChemBase ID: 77458
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
N1(CCc2c1ccc(c2)C(=O)O)C
Canonical SMILES:
OC(=O)c1ccc2c(c1)CCN2C
InChI:
InChI=1S/C10H11NO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey:
GRSSYQXLYOLWFY-UHFFFAOYSA-N

Cite this record

CBID:77458 http://www.chembase.cn/molecule-77458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2,3-dihydro-1H-indole-5-carboxylic acid
IUPAC Traditional name
1-methyl-2,3-dihydroindole-5-carboxylic acid
Synonyms
2,3-Dihydro-1-methyl-1H-indole-5-carboxylic acid
5-Carboxy-1-methylindoline
1-Methylindoline-5-carboxylic acid 97%
1-methylindoline-5-carboxylic acid
CAS Number
380922-37-2
MDL Number
MFCD09879911
PubChem SID
162042330
PubChem CID
23092002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23092002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.713916  H Acceptors
H Donor LogD (pH = 5.5) 0.9194372 
LogD (pH = 7.4) -0.85716087  Log P 1.7787611 
Molar Refractivity 51.0524 cm3 Polarizability 18.515135 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220.5-230°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source
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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