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

C17H15N3O3S — CID 46896907

IUPAC2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CO)sc1C(=O)O
InChIInChI=1S/C17H15N3O3S/c1-9(8-21)20-7-12(6-18)13-5-11(3-4-14(13)20)16-19-10(2)15(24-16)17(22)23/h3-5,7,9,21H,8H2,1-2H3,(H,22,23)
InChIKeyGZCXTXCKOUAFPB-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.20
Rot. Bonds4

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

2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896907) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46896907
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CO)sc1C(=O)O
InChIInChI=1S/C17H15N3O3S/c1-9(8-21)20-7-12(6-18)13-5-11(3-4-14(13)20)16-19-10(2)15(24-16)17(22)23/h3-5,7,9,21H,8H2,1-2H3,(H,22,23)
InChIKeyGZCXTXCKOUAFPB-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896907) is 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3C(C)CO)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GZCXTXCKOUAFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-9(8-21)20-7-12(6-18)13-5-11(3-4-14(13)20)16-19-10(2)15(24-16)17(22)23/h3-5,7,9,21H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 3.20, 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-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).