2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C17H14FN3O2S — CID 46896909

IUPAC2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CF)sc1C(=O)O
InChIInChI=1S/C17H14FN3O2S/c1-9(6-18)21-8-12(7-19)13-5-11(3-4-14(13)21)16-20-10(2)15(24-16)17(22)23/h3-5,8-9H,6H2,1-2H3,(H,22,23)
InChIKeyVLBPIULFSBHWDL-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.17
Rot. Bonds4

About 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896909) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46896909
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CF)sc1C(=O)O
InChIInChI=1S/C17H14FN3O2S/c1-9(6-18)21-8-12(7-19)13-5-11(3-4-14(13)21)16-20-10(2)15(24-16)17(22)23/h3-5,8-9H,6H2,1-2H3,(H,22,23)
InChIKeyVLBPIULFSBHWDL-UHFFFAOYSA-N
XLogP4.17
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid 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-Chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896506
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
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 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896909) is 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CF)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VLBPIULFSBHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-9(6-18)21-8-12(7-19)13-5-11(3-4-14(13)21)16-20-10(2)15(24-16)17(22)23/h3-5,8-9H,6H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).