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

C17H18N2O2S — CID 46897184

IUPAC4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(ccn3CC(C)C)c2)sc1C(=O)O
InChIInChI=1S/C17H18N2O2S/c1-10(2)9-19-7-6-12-8-13(4-5-14(12)19)16-18-11(3)15(22-16)17(20)21/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyAXCNUUGSYDZKEJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.43
Rot. Bonds4

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

4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 46897184) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID46897184
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(ccn3CC(C)C)c2)sc1C(=O)O
InChIInChI=1S/C17H18N2O2S/c1-10(2)9-19-7-6-12-8-13(4-5-14(12)19)16-18-11(3)15(22-16)17(20)21/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyAXCNUUGSYDZKEJ-UHFFFAOYSA-N
XLogP4.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid (CID 46897184) is 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(ccn3CC(C)C)c2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is AXCNUUGSYDZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-10(2)9-19-7-6-12-8-13(4-5-14(12)19)16-18-11(3)15(22-16)17(20)21/h4-8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46897184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).