ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C23H22F3NO2 — CID 142559836

IUPACethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESC#Cc1cc(COc2cccc3c2CCN3C(=O)C=C)cc(C(F)(F)F)c1.CC
InChIInChI=1S/C21H16F3NO2.C2H6/c1-3-14-10-15(12-16(11-14)21(22,23)24)13-27-19-7-5-6-18-17(19)8-9-25(18)20(26)4-2;1-2/h1,4-7,10-12H,2,8-9,13H2;1-2H3
InChIKeyTWUPAMKGEZSFDL-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.37
Rot. Bonds4

About ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one

ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 142559836) has the molecular formula C23H22F3NO2 and a molecular weight of 401.43 g/mol. Its IUPAC name is ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one
PubChem CID142559836
Molecular FormulaC23H22F3NO2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Nameethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESC#Cc1cc(COc2cccc3c2CCN3C(=O)C=C)cc(C(F)(F)F)c1.CC
InChIInChI=1S/C21H16F3NO2.C2H6/c1-3-14-10-15(12-16(11-14)21(22,23)24)13-27-19-7-5-6-18-17(19)8-9-25(18)20(26)4-2;1-2/h1,4-7,10-12H,2,8-9,13H2;1-2H3
InChIKeyTWUPAMKGEZSFDL-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The IUPAC name of ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 142559836) is ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one.
What is the SMILES notation for ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The canonical SMILES for ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one is C#Cc1cc(COc2cccc3c2CCN3C(=O)C=C)cc(C(F)(F)F)c1.CC.
What is the InChIKey of ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The InChIKey is TWUPAMKGEZSFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2.C2H6/c1-3-14-10-15(12-16(11-14)21(22,23)24)13-27-19-7-5-6-18-17(19)8-9-25(18)20(26)4-2;1-2/h1,4-7,10-12H,2,8-9,13H2;1-2H3.
What are the key properties of ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 401.43 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[[3-ethynyl-5-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142559836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).