Home > Compound List > Compound details
942191-15-3 molecular structure
click picture or here to close

3-(carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)-1H-indole-2-carboxylic acid

ChemBase ID: 288898
Molecular Formular: C22H16FNO4
Molecular Mass: 377.3651432
Monoisotopic Mass: 377.10633622
SMILES and InChIs

SMILES:
O=C(c1n(Cc2c3ccccc3ccc2)c2c(c1CC(=O)O)cc(cc2)F)O
Canonical SMILES:
OC(=O)Cc1c(C(=O)O)n(c2c1cc(F)cc2)Cc1cccc2c1cccc2
InChI:
InChI=1S/C22H16FNO4/c23-15-8-9-19-17(10-15)18(11-20(25)26)21(22(27)28)24(19)12-14-6-3-5-13-4-1-2-7-16(13)14/h1-10H,11-12H2,(H,25,26)(H,27,28)
InChIKey:
AASYYGYJPZBFKC-UHFFFAOYSA-N

Cite this record

CBID:288898 http://www.chembase.cn/molecule-288898.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)-1H-indole-2-carboxylic acid
IUPAC Traditional name
3-(carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
Synonyms
3-(Carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)-1H-indole-2-carboxylic acid
CAS Number
942191-15-3
PubChem SID
180674429
PubChem CID
23582810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD213910 Please log in.
Data Source Data ID
PubChem 23582810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.295311  H Acceptors
H Donor LogD (pH = 5.5) 1.0483071 
LogD (pH = 7.4) -1.9699705  Log P 4.367668 
Molar Refractivity 101.7617 cm3 Polarizability 40.557423 Å3
Polar Surface Area 79.53 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

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