ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate

C19H18FN3O2S — CID 68757188

IUPACethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c(C#N)cn3C(C)C)c2F)nc1C
InChIInChI=1S/C19H18FN3O2S/c1-5-25-19(24)17-11(4)22-18(26-17)13-6-7-14-15(16(13)20)12(8-21)9-23(14)10(2)3/h6-7,9-10H,5H2,1-4H3
InChIKeyOQMLFRSMYQSRLD-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.84
Rot. Bonds4

About ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68757188) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID68757188
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Nameethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c(C#N)cn3C(C)C)c2F)nc1C
InChIInChI=1S/C19H18FN3O2S/c1-5-25-19(24)17-11(4)22-18(26-17)13-6-7-14-15(16(13)20)12(8-21)9-23(14)10(2)3/h6-7,9-10H,5H2,1-4H3
InChIKeyOQMLFRSMYQSRLD-UHFFFAOYSA-N
XLogP4.84
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-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-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
2-(3-Cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
CID 68751288
2-[3-Cyano-1-[2-(methanesulfonamido)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68752209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 68757188) is ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(c(C#N)cn3C(C)C)c2F)nc1C.
What is the InChIKey of ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OQMLFRSMYQSRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-5-25-19(24)17-11(4)22-18(26-17)13-6-7-14-15(16(13)20)12(8-21)9-23(14)10(2)3/h6-7,9-10H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-4-fluoro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68757188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).