ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

C22H21FN2O4S — CID 166140344

IUPACethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)C#N)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H21FN2O4S/c1-4-29-22(26)21-19(14-8-9-15(18(23)10-14)12-30(3,27)28)17-7-5-6-16(13(2)11-24)20(17)25-21/h5-10,13,25H,4,12H2,1-3H3
InChIKeyLZFLQYWDFFELSF-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.32
Rot. Bonds6

About ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate

ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (PubChem CID 166140344) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
PubChem CID166140344
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Nameethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(C(C)C#N)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H21FN2O4S/c1-4-29-22(26)21-19(14-8-9-15(18(23)10-14)12-30(3,27)28)17-7-5-6-16(13(2)11-24)20(17)25-21/h5-10,13,25H,4,12H2,1-3H3
InChIKeyLZFLQYWDFFELSF-UHFFFAOYSA-N
XLogP4.32
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate with MolForge

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Related Compounds

1H-Indole-2-carboxylic acid, 3-(phenylsulfonyl)-, ethyl ester
CID 506842
ethyl 6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-2-carboxylate
CID 118721192
methyl 3-(phenylsulfonyl)-1H-indole-2-carboxylate
CID 11415792
1H-Indole-2-carboxylic acid, 3-((2-aminophenyl)sulfonyl)-, ethyl ester
CID 469731
Ethyl 3-[(3-fluorophenyl)methyl]-1H-indole-2-carboxylate
CID 11437950
ethyl 3-(2,2-dicyanoethyl)-5-fluoro-1H-indole-2-carboxylate
CID 10613118
Ethyl 5-fluoro-3-phenyl-1H-indole-2-carboxylate
CID 4777848
ethyl 7-fluoro-3-phenyl-1H-indole-2-carboxylate
CID 70119850
ethyl 7-acetyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 164675185
ethyl 7-[(1S)-1-aminoethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 164675186
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[[1-hydroxy-3-(phenylmethoxycarbonylaminomethyl)cyclobutyl]methylamino]ethyl]-1H-indole-2-carboxylate
CID 164675187
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[(1S)-1-[6-oxo-2-(phenylmethoxycarbonylaminomethyl)-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-1H-indole-2-carboxylate
CID 164675423

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate (CID 166140344) is ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(C(C)C#N)cccc2c1-c1ccc(CS(C)(=O)=O)c(F)c1.
What is the InChIKey of ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
The InChIKey is LZFLQYWDFFELSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-4-29-22(26)21-19(14-8-9-15(18(23)10-14)12-30(3,27)28)17-7-5-6-16(13(2)11-24)20(17)25-21/h5-10,13,25H,4,12H2,1-3H3.
What are the key properties of ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate?
ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1-cyanoethyl)-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 166140344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).