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

C17H15N3O3S — CID 91095374

IUPAC2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3CC(C)O)sc1C(=O)O
InChIInChI=1S/C17H15N3O3S/c1-9(21)7-20-8-12(6-18)13-5-11(3-4-14(13)20)16-19-10(2)15(24-16)17(22)23/h3-5,8-9,21H,7H2,1-2H3,(H,22,23)
InChIKeyYKGZACPUUSXPMO-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.02
Rot. Bonds4

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

2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 91095374) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID91095374
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3CC(C)O)sc1C(=O)O
InChIInChI=1S/C17H15N3O3S/c1-9(21)7-20-8-12(6-18)13-5-11(3-4-14(13)20)16-19-10(2)15(24-16)17(22)23/h3-5,8-9,21H,7H2,1-2H3,(H,22,23)
InChIKeyYKGZACPUUSXPMO-UHFFFAOYSA-N
XLogP3.02
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(4-fluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897380
2-[3-cyano-1-[2-(2-methoxyethoxy)ethyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896706
2-(3-chloro-1-ethylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70221922
2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 123411379
2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381924
ethyl 2-(3-cyano-1-cyclobutylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 68754210
2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897561
2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381834
2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70217023
2-(4-cyano-6,8-difluoronaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58409525
2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151263613

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 91095374) is 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3CC(C)O)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YKGZACPUUSXPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-9(21)7-20-8-12(6-18)13-5-11(3-4-14(13)20)16-19-10(2)15(24-16)17(22)23/h3-5,8-9,21H,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-(2-hydroxypropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 91095374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).