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

C17H17ClN2O2S — CID 46897185

IUPAC2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(Cl)cn3CC(C)C)sc1C(=O)O
InChIInChI=1S/C17H17ClN2O2S/c1-9(2)7-20-8-13(18)12-6-11(4-5-14(12)20)16-19-10(3)15(23-16)17(21)22/h4-6,8-9H,7H2,1-3H3,(H,21,22)
InChIKeyRRHWDQSKKMYZIU-UHFFFAOYSA-N
MW348.86 g/mol
LogP5.08
Rot. Bonds4

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

2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46897185) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46897185
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(Cl)cn3CC(C)C)sc1C(=O)O
InChIInChI=1S/C17H17ClN2O2S/c1-9(2)7-20-8-13(18)12-6-11(4-5-14(12)20)16-19-10(3)15(23-16)17(21)22/h4-6,8-9H,7H2,1-3H3,(H,21,22)
InChIKeyRRHWDQSKKMYZIU-UHFFFAOYSA-N
XLogP5.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[3-Cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896909
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
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-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46897185) is 2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(Cl)cn3CC(C)C)sc1C(=O)O.
What is the InChIKey of 2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RRHWDQSKKMYZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-9(2)7-20-8-13(18)12-6-11(4-5-14(12)20)16-19-10(3)15(23-16)17(21)22/h4-6,8-9H,7H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 348.86 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46897185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).