1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid

C15H16N2O2S — CID 80565615

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCc1nc(CN2CC(C(=O)O)c3ccccc32)sc1C
InChIInChI=1S/C15H16N2O2S/c1-9-10(2)20-14(16-9)8-17-7-12(15(18)19)11-5-3-4-6-13(11)17/h3-6,12H,7-8H2,1-2H3,(H,18,19)
InChIKeyAEPIUPLWBJNMIM-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.95
Rot. Bonds3

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565615) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565615
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCc1nc(CN2CC(C(=O)O)c3ccccc32)sc1C
InChIInChI=1S/C15H16N2O2S/c1-9-10(2)20-14(16-9)8-17-7-12(15(18)19)11-5-3-4-6-13(11)17/h3-6,12H,7-8H2,1-2H3,(H,18,19)
InChIKeyAEPIUPLWBJNMIM-UHFFFAOYSA-N
XLogP2.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid (CID 80565615) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid is Cc1nc(CN2CC(C(=O)O)c3ccccc32)sc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is AEPIUPLWBJNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-9-10(2)20-14(16-9)8-17-7-12(15(18)19)11-5-3-4-6-13(11)17/h3-6,12H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).