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

C25H16F3NO2S — CID 10182445

IUPAC3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cc3ccccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16F3NO2S/c26-25(27,28)17-8-5-6-15(12-17)14-29-19-10-3-2-9-18(19)22(23(29)24(30)31)21-13-16-7-1-4-11-20(16)32-21/h1-13H,14H2,(H,30,31)
InChIKeyMLAVDCBQBSLKEQ-UHFFFAOYSA-N
MW451.47 g/mol
LogP7.29
Rot. Bonds4

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

3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 10182445) has the molecular formula C25H16F3NO2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID10182445
Molecular FormulaC25H16F3NO2S
Molecular Weight451.47 g/mol
Exact Mass451.09
IUPAC Name3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cc3ccccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16F3NO2S/c26-25(27,28)17-8-5-6-15(12-17)14-29-19-10-3-2-9-18(19)22(23(29)24(30)31)21-13-16-7-1-4-11-20(16)32-21/h1-13H,14H2,(H,30,31)
InChIKeyMLAVDCBQBSLKEQ-UHFFFAOYSA-N
XLogP7.29
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(Benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]indole-6-carboxylic acid
CID 46232637
1-(7-fluoro-naphthalen-1-ylmethyl)-1H-indole-2-carboxylic acid
CID 23582812
3-dimethylcarbamoylmethyl-1-(5-fluoro-benzo[b]thiophen-3-ylmethyl)-1H-indole-2-carboxylic acid
CID 58900263
1-[(2,5-Dimethylphenyl)methyl]-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16010811
6-Methyl-1-[(4-methylphenyl)methyl]-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018755
1-[(4-Fluorophenyl)methyl]-6-methyl-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018809
1-[(4-ethenylphenyl)methyl]-6-methyl-3-({[(thiophen-2-yl)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16022745
3-(2-Mercaptoethyl)-1-(phenylmethyl)-1h-indole-2-carboxylic acid
CID 10193222
6-Methyl-1-[(4-methylphenyl)methyl]-3-({[2-(thiophen-2-YL)ethyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018781
Methyl 3-(dibenzothien-4-yl)indole-2-carboxylate
CID 25022416

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 10182445) is 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(-c2cc3ccccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is MLAVDCBQBSLKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO2S/c26-25(27,28)17-8-5-6-15(12-17)14-29-19-10-3-2-9-18(19)22(23(29)24(30)31)21-13-16-7-1-4-11-20(16)32-21/h1-13H,14H2,(H,30,31).
What are the key properties of 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 451.47 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10182445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).