[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C21H19F2NO4 — CID 42975764

IUPAC[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H19F2NO4/c1-14(20(26)24-13-12-16-4-2-3-5-18(16)24)27-19(25)11-8-15-6-9-17(10-7-15)28-21(22)23/h2-11,14,21H,12-13H2,1H3/b11-8+
InChIKeyZVAWZLVGXWFJRR-DHZHZOJOSA-N
MW387.38 g/mol
LogP3.82
Rot. Bonds6

About [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 42975764) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID42975764
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H19F2NO4/c1-14(20(26)24-13-12-16-4-2-3-5-18(16)24)27-19(25)11-8-15-6-9-17(10-7-15)28-21(22)23/h2-11,14,21H,12-13H2,1H3/b11-8+
InChIKeyZVAWZLVGXWFJRR-DHZHZOJOSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880850
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726593
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787960
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795114
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724588
2-[[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-(2,3-dihydroindol-1-yl)ethanone
CID 2446018
2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-(2,3-dihydroindol-1-yl)ethanone
CID 6905784
(2R)-2-(4-acetylphenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7763850
(2S)-2-(4-tert-butylphenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 26075972
2-(4-benzoylphenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4878962
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-propanoylphenoxy)propan-1-one
CID 8604781
4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 16540669

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 42975764) is [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is CC(OC(=O)/C=C/c1ccc(OC(F)F)cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is ZVAWZLVGXWFJRR-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-14(20(26)24-13-12-16-4-2-3-5-18(16)24)27-19(25)11-8-15-6-9-17(10-7-15)28-21(22)23/h2-11,14,21H,12-13H2,1H3/b11-8+.
What are the key properties of [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 387.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 42975764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).