4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

C13H9BrN2O2S — CID 62047233

IUPAC4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2ccc3ccc(Br)cc32)cs1
InChIInChI=1S/C13H9BrN2O2S/c14-9-2-1-8-3-4-16(11(8)5-9)6-10-7-19-12(15-10)13(17)18/h1-5,7H,6H2,(H,17,18)
InChIKeyPQPLHQNTGXQWHY-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.61
Rot. Bonds3

About 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid

4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 62047233) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID62047233
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(Cn2ccc3ccc(Br)cc32)cs1
InChIInChI=1S/C13H9BrN2O2S/c14-9-2-1-8-3-4-16(11(8)5-9)6-10-7-19-12(15-10)13(17)18/h1-5,7H,6H2,(H,17,18)
InChIKeyPQPLHQNTGXQWHY-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-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

Related Compounds

2-[(6-bromoindol-1-yl)methyl]benzoic acid
CID 62047229
4-[(7-ethylindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664492
4-[(2-oxo-1,3-thiazol-3-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 63312694
6-[(6-bromoindol-1-yl)methyl]pyridine-2-carbohydrazide
CID 106909478
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103239529
4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103234962
4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 66308737
4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664287
4-(azetidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 130547609
1-(6-bromoindol-1-yl)butan-2-one
CID 62039344
4-(pyrazol-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664440
2-[(6-bromoindol-1-yl)methyl]imidazo[1,2-a]pyridine
CID 116621897

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid (CID 62047233) is 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(Cn2ccc3ccc(Br)cc32)cs1.
What is the InChIKey of 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PQPLHQNTGXQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-9-2-1-8-3-4-16(11(8)5-9)6-10-7-19-12(15-10)13(17)18/h1-5,7H,6H2,(H,17,18).
What are the key properties of 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 337.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 62047233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).