1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid

C17H12F3N3O2S — CID 157038049

IUPAC1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid
SMILESCc1nc2c(c3cc(C(=O)O)ccc3n2-c2ccc(C(F)(F)F)s2)n1C
InChIInChI=1S/C17H12F3N3O2S/c1-8-21-15-14(22(8)2)10-7-9(16(24)25)3-4-11(10)23(15)13-6-5-12(26-13)17(18,19)20/h3-7H,1-2H3,(H,24,25)
InChIKeyXXSGPCHPEORNDF-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.60
Rot. Bonds2

About 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid

1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid (PubChem CID 157038049) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid
PubChem CID157038049
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid
SMILESCc1nc2c(c3cc(C(=O)O)ccc3n2-c2ccc(C(F)(F)F)s2)n1C
InChIInChI=1S/C17H12F3N3O2S/c1-8-21-15-14(22(8)2)10-7-9(16(24)25)3-4-11(10)23(15)13-6-5-12(26-13)17(18,19)20/h3-7H,1-2H3,(H,24,25)
InChIKeyXXSGPCHPEORNDF-UHFFFAOYSA-N
XLogP4.60
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-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

1,2-dimethyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indole-7-carboxamide
CID 157037746
2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037013
2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037224
2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991037
2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037235
1,3-dibutyl-2-methylindole-5-carboxylic acid
CID 83944299
2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037380
4-(3-methoxyphenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037563
4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991093
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid?
The IUPAC name of 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid (CID 157038049) is 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid is Cc1nc2c(c3cc(C(=O)O)ccc3n2-c2ccc(C(F)(F)F)s2)n1C.
What is the InChIKey of 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid?
The InChIKey is XXSGPCHPEORNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c1-8-21-15-14(22(8)2)10-7-9(16(24)25)3-4-11(10)23(15)13-6-5-12(26-13)17(18,19)20/h3-7H,1-2H3,(H,24,25).
What are the key properties of 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid?
1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[5-(trifluoromethyl)thiophen-2-yl]imidazo[4,5-b]indole-7-carboxylic acid is sourced from PubChem (CID 157038049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).