3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C23H16F3NO3S — CID 10114329

IUPAC3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1
InChIInChI=1S/C23H16F3NO3S/c1-13(28)18-9-10-19(31-18)20-16-7-2-3-8-17(16)27(21(20)22(29)30)12-14-5-4-6-15(11-14)23(24,25)26/h2-11H,12H2,1H3,(H,29,30)
InChIKeyNCBYLAVRIDKLQY-UHFFFAOYSA-N
MW443.45 g/mol
LogP6.34
Rot. Bonds5

About 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 10114329) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID10114329
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1
InChIInChI=1S/C23H16F3NO3S/c1-13(28)18-9-10-19(31-18)20-16-7-2-3-8-17(16)27(21(20)22(29)30)12-14-5-4-6-15(11-14)23(24,25)26/h2-11H,12H2,1H3,(H,29,30)
InChIKeyNCBYLAVRIDKLQY-UHFFFAOYSA-N
XLogP6.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

1-(2-Oxo-2-p-tolyl-ethyl)-1H-indole-2-carboxylic acid
CID 6489279
1-[[3-Carboxy-5-(1,1-dimethylethyl)phenyl]methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10194465
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
1-[(3-Carboxyphenyl)methyl]-3-(2-mercaptoethyl)-1h-indole-2-carboxylic acid
CID 10309013
8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid
CID 2060232
4-(4-tert-butylbenzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 1448028
1-(2-Oxo-2-phenyl-ethyl)-1H-indole-2-carboxylic acid
CID 6484316
1-[3-((E)-2-Carboxy-vinyl)-benzyl]-3-dodecanoyl-1H-indole-2-carboxylic acid
CID 10744096
4-(3-Cyano-5-thiophen-2-ylindol-1-yl)benzoic acid
CID 58437368
3-dimethylcarbamoylmethyl-1-(5-fluoro-benzo[b]thiophen-3-ylmethyl)-1H-indole-2-carboxylic acid
CID 58900263
4-(4-methylbenzyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 3466413
1-[(2,5-Dimethylphenyl)methyl]-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16010811

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 10114329) is 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is CC(=O)c1ccc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)s1.
What is the InChIKey of 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is NCBYLAVRIDKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c1-13(28)18-9-10-19(31-18)20-16-7-2-3-8-17(16)27(21(20)22(29)30)12-14-5-4-6-15(11-14)23(24,25)26/h2-11H,12H2,1H3,(H,29,30).
What are the key properties of 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10114329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).