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

C18H19ClN2O2S — CID 46896506

IUPAC2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(Cl)c(C)n3CC(C)C)sc1C(=O)O
InChIInChI=1S/C18H19ClN2O2S/c1-9(2)8-21-11(4)15(19)13-7-12(5-6-14(13)21)17-20-10(3)16(24-17)18(22)23/h5-7,9H,8H2,1-4H3,(H,22,23)
InChIKeyCPDQDAJUQUSSFA-UHFFFAOYSA-N
MW362.88 g/mol
LogP5.39
Rot. Bonds4

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

2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896506) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46896506
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(Cl)c(C)n3CC(C)C)sc1C(=O)O
InChIInChI=1S/C18H19ClN2O2S/c1-9(2)8-21-11(4)15(19)13-7-12(5-6-14(13)21)17-20-10(3)16(24-17)18(22)23/h5-7,9H,8H2,1-4H3,(H,22,23)
InChIKeyCPDQDAJUQUSSFA-UHFFFAOYSA-N
XLogP5.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.88
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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-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-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897185
2-(3-Chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897186
2-(3-Cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897474
2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 68755082
2-[3-Cyano-1-(1-methoxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68757289

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896506) is 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(Cl)c(C)n3CC(C)C)sc1C(=O)O.
What is the InChIKey of 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CPDQDAJUQUSSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-9(2)8-21-11(4)15(19)13-7-12(5-6-14(13)21)17-20-10(3)16(24-17)18(22)23/h5-7,9H,8H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 362.88 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-methyl-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).