3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one

C20H14F3NO2 — CID 172554055

IUPAC3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2C1(C#CC1CC1)c1ccc(O)cc1
InChIInChI=1S/C20H14F3NO2/c21-20(22,23)16-3-1-2-15-17(16)24-18(26)19(15,11-10-12-4-5-12)13-6-8-14(25)9-7-13/h1-3,6-9,12,25H,4-5H2,(H,24,26)
InChIKeySMAZNZICKKNMPW-UHFFFAOYSA-N
MW357.33 g/mol
LogP4.06
Rot. Bonds1

About 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one

3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one (PubChem CID 172554055) has the molecular formula C20H14F3NO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
PubChem CID172554055
Molecular FormulaC20H14F3NO2
Molecular Weight357.33 g/mol
Exact Mass357.10
IUPAC Name3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2c(C(F)(F)F)cccc2C1(C#CC1CC1)c1ccc(O)cc1
InChIInChI=1S/C20H14F3NO2/c21-20(22,23)16-3-1-2-15-17(16)24-18(26)19(15,11-10-12-4-5-12)13-6-8-14(25)9-7-13/h1-3,6-9,12,25H,4-5H2,(H,24,26)
InChIKeySMAZNZICKKNMPW-UHFFFAOYSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one (CID 172554055) is 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2c(C(F)(F)F)cccc2C1(C#CC1CC1)c1ccc(O)cc1.
What is the InChIKey of 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is SMAZNZICKKNMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO2/c21-20(22,23)16-3-1-2-15-17(16)24-18(26)19(15,11-10-12-4-5-12)13-6-8-14(25)9-7-13/h1-3,6-9,12,25H,4-5H2,(H,24,26).
What are the key properties of 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one?
3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 357.33 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 172554055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).