2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C18H17N3O2S — CID 46897474

IUPAC2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)c(C)n3C(C)C)sc1C(=O)O
InChIInChI=1S/C18H17N3O2S/c1-9(2)21-11(4)14(8-19)13-7-12(5-6-15(13)21)17-20-10(3)16(24-17)18(22)23/h5-7,9H,1-4H3,(H,22,23)
InChIKeyFFVGAERHCMDZPJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.53
Rot. Bonds3

About 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46897474) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46897474
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)c(C)n3C(C)C)sc1C(=O)O
InChIInChI=1S/C18H17N3O2S/c1-9(2)21-11(4)14(8-19)13-7-12(5-6-15(13)21)17-20-10(3)16(24-17)18(22)23/h5-7,9H,1-4H3,(H,22,23)
InChIKeyFFVGAERHCMDZPJ-UHFFFAOYSA-N
XLogP4.53
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46897474) is 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)c(C)n3C(C)C)sc1C(=O)O.
What is the InChIKey of 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FFVGAERHCMDZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-9(2)21-11(4)14(8-19)13-7-12(5-6-15(13)21)17-20-10(3)16(24-17)18(22)23/h5-7,9H,1-4H3,(H,22,23).
What are the key properties of 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46897474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).