4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid

C17H18N2O3S — CID 137226339

IUPAC4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc3ccc(OCC(C)C)cc3[nH]2)sc1C(=O)O
InChIInChI=1S/C17H18N2O3S/c1-9(2)8-22-12-5-4-11-6-14(19-13(11)7-12)16-18-10(3)15(23-16)17(20)21/h4-7,9,19H,8H2,1-3H3,(H,20,21)
InChIKeyGGYBLZZCMPUFIO-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.33
Rot. Bonds5

About 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 137226339) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID137226339
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc3ccc(OCC(C)C)cc3[nH]2)sc1C(=O)O
InChIInChI=1S/C17H18N2O3S/c1-9(2)8-22-12-5-4-11-6-14(19-13(11)7-12)16-18-10(3)15(23-16)17(20)21/h4-7,9,19H,8H2,1-3H3,(H,20,21)
InChIKeyGGYBLZZCMPUFIO-UHFFFAOYSA-N
XLogP4.33
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid (CID 137226339) is 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc3ccc(OCC(C)C)cc3[nH]2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GGYBLZZCMPUFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-9(2)8-22-12-5-4-11-6-14(19-13(11)7-12)16-18-10(3)15(23-16)17(20)21/h4-7,9,19H,8H2,1-3H3,(H,20,21).
What are the key properties of 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[6-(2-methylpropoxy)-1H-indol-2-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 137226339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).