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

C18H17N3O2S — CID 46896604

IUPAC2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3CC(C)C)sc1C(=O)O
InChIInChI=1S/C18H17N3O2S/c1-10(2)8-21-9-13(7-19)14-6-12(4-5-15(14)21)17-20-11(3)16(24-17)18(22)23/h4-6,9-10H,8H2,1-3H3,(H,22,23)
InChIKeyZBPQGNUYUUSKBZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.30
Rot. Bonds4

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

2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896604) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46896604
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3CC(C)C)sc1C(=O)O
InChIInChI=1S/C18H17N3O2S/c1-10(2)8-21-9-13(7-19)14-6-12(4-5-15(14)21)17-20-11(3)16(24-17)18(22)23/h4-6,9-10H,8H2,1-3H3,(H,22,23)
InChIKeyZBPQGNUYUUSKBZ-UHFFFAOYSA-N
XLogP4.30
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896604) is 2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3CC(C)C)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZBPQGNUYUUSKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-10(2)8-21-9-13(7-19)14-6-12(4-5-15(14)21)17-20-11(3)16(24-17)18(22)23/h4-6,9-10H,8H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 4.30, 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-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).