(2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate

C24H13F3N2O3 — CID 175039413

IUPAC(2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate
SMILESO=C(OC(=O)C(F)(F)F)c1cccc(C#Cc2ccncc2)c1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H13F3N2O3/c25-24(26,27)23(31)32-22(30)19-3-1-2-16(5-4-15-8-11-28-12-9-15)21(19)18-6-7-20-17(14-18)10-13-29-20/h1-3,6-14,29H
InChIKeyXVXMNRVEPHWZED-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.88
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate

(2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate (PubChem CID 175039413) has the molecular formula C24H13F3N2O3 and a molecular weight of 434.37 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate
PubChem CID175039413
Molecular FormulaC24H13F3N2O3
Molecular Weight434.37 g/mol
Exact Mass434.09
IUPAC Name(2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate
SMILESO=C(OC(=O)C(F)(F)F)c1cccc(C#Cc2ccncc2)c1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H13F3N2O3/c25-24(26,27)23(31)32-22(30)19-3-1-2-16(5-4-15-8-11-28-12-9-15)21(19)18-6-7-20-17(14-18)10-13-29-20/h1-3,6-14,29H
InChIKeyXVXMNRVEPHWZED-UHFFFAOYSA-N
XLogP4.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
CID 122688755
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551
2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid
CID 122688580
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573
methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate
CID 164889470
2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078214
2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid
CID 122688718
3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688466
2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid
CID 122688603
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid
CID 122688544
2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
CID 141455280

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate (CID 175039413) is (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate is O=C(OC(=O)C(F)(F)F)c1cccc(C#Cc2ccncc2)c1-c1ccc2[nH]ccc2c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate?
The InChIKey is XVXMNRVEPHWZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N2O3/c25-24(26,27)23(31)32-22(30)19-3-1-2-16(5-4-15-8-11-28-12-9-15)21(19)18-6-7-20-17(14-18)10-13-29-20/h1-3,6-14,29H.
What are the key properties of (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate?
(2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate has a molecular weight of 434.37 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate is sourced from PubChem (CID 175039413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).