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5435-41-6 molecular structure
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2-(2,7-dimethyl-1H-indol-3-yl)acetic acid

ChemBase ID: 114737
Molecular Formular: C12H13NO2
Molecular Mass: 203.23712
Monoisotopic Mass: 203.09462866
SMILES and InChIs

SMILES:
[nH]1c(c(c2c1c(ccc2)C)CC(=O)O)C
Canonical SMILES:
OC(=O)Cc1c(C)[nH]c2c1cccc2C
InChI:
InChI=1S/C12H13NO2/c1-7-4-3-5-9-10(6-11(14)15)8(2)13-12(7)9/h3-5,13H,6H2,1-2H3,(H,14,15)
InChIKey:
JLNVPHNEFPHGPD-UHFFFAOYSA-N

Cite this record

CBID:114737 http://www.chembase.cn/molecule-114737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,7-dimethyl-1H-indol-3-yl)acetic acid
IUPAC Traditional name
(2,7-dimethyl-1H-indol-3-yl)acetic acid
Synonyms
(2,7-Dimethyl-1H-indol-3-yl)-acetic acid
CAS Number
5435-41-6
MDL Number
MFCD02664399
PubChem SID
162100021
PubChem CID
228478

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2113-0491 external link Add to cart Please log in.
Data Source Data ID
PubChem 228478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8259764  H Acceptors
H Donor LogD (pH = 5.5) 1.6658808 
LogD (pH = 7.4) -0.106803894  Log P 2.4227388 
Molar Refractivity 58.643 cm3 Polarizability 23.252066 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.591 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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