7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid

C21H21FN2O3S — CID 166140216

IUPAC7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCSCc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)NC(C)=O)cccc23)cc1F
InChIInChI=1S/C21H21FN2O3S/c1-11(23-12(2)25)15-5-4-6-16-18(20(21(26)27)24-19(15)16)13-7-8-14(10-28-3)17(22)9-13/h4-9,11,24H,10H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyLIAQIPRXMQTMRK-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.73
Rot. Bonds6

About 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 166140216) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID166140216
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCSCc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)NC(C)=O)cccc23)cc1F
InChIInChI=1S/C21H21FN2O3S/c1-11(23-12(2)25)15-5-4-6-16-18(20(21(26)27)24-19(15)16)13-7-8-14(10-28-3)17(22)9-13/h4-9,11,24H,10H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyLIAQIPRXMQTMRK-UHFFFAOYSA-N
XLogP4.73
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 175803444
3-(4-fluorophenyl)-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 129187441
3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid
CID 171062490
7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 171062474
ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 166140348
7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol
CID 166140230
7-fluoro-3-phenyl-1H-indole-2-carboxylic acid
CID 70139049
7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
CID 174228384
N-[1-(9H-carbazol-1-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 173145422
fluoro 7-[1-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 166140342
3-(5-methylthiophen-2-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 129187506
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate
CID 166140075

Frequently Asked Questions

What is the IUPAC name of 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 166140216) is 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid is CSCc1ccc(-c2c(C(=O)O)[nH]c3c(C(C)NC(C)=O)cccc23)cc1F.
What is the InChIKey of 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is LIAQIPRXMQTMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-11(23-12(2)25)15-5-4-6-16-18(20(21(26)27)24-19(15)16)13-7-8-14(10-28-3)17(22)9-13/h4-9,11,24H,10H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).