ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate

C18H16FN3O2S — CID 68752635

IUPACethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3CCF)nc1C
InChIInChI=1S/C18H16FN3O2S/c1-3-24-18(23)16-11(2)21-17(25-16)12-4-5-15-14(8-12)13(9-20)10-22(15)7-6-19/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyFRKQBCKBTHAXIR-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68752635) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID68752635
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Nameethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3CCF)nc1C
InChIInChI=1S/C18H16FN3O2S/c1-3-24-18(23)16-11(2)21-17(25-16)12-4-5-15-14(8-12)13(9-20)10-22(15)7-6-19/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyFRKQBCKBTHAXIR-UHFFFAOYSA-N
XLogP4.09
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-[3-Cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896604
2-[3-Cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896703
2-(1-Benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896707
2-[3-Cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896907
2-[3-Cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896909
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
2-[3-Chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897185
2-(3-Chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897186
2-[3-Cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897282
2-[1-(2-Acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897376
2-(3-Cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 68752635) is ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3CCF)nc1C.
What is the InChIKey of ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FRKQBCKBTHAXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-3-24-18(23)16-11(2)21-17(25-16)12-4-5-15-14(8-12)13(9-20)10-22(15)7-6-19/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-1-(2-fluoroethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68752635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).