[4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate

C24H18FNO3 — CID 7165796

IUPAC[4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(/C=C/C(=O)N2CCc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C24H18FNO3/c25-21-7-3-2-6-20(21)24(28)29-19-12-9-17(10-13-19)11-14-23(27)26-16-15-18-5-1-4-8-22(18)26/h1-14H,15-16H2/b14-11+
InChIKeyXWFMUQUXVSJCAO-SDNWHVSQSA-N
MW387.41 g/mol
LogP4.65
Rot. Bonds4

About [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate

[4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate (PubChem CID 7165796) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
PubChem CID7165796
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Name[4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccc(/C=C/C(=O)N2CCc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C24H18FNO3/c25-21-7-3-2-6-20(21)24(28)29-19-12-9-17(10-13-19)11-14-23(27)26-16-15-18-5-1-4-8-22(18)26/h1-14H,15-16H2/b14-11+
InChIKeyXWFMUQUXVSJCAO-SDNWHVSQSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate (CID 7165796) is [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate is O=C(Oc1ccc(/C=C/C(=O)N2CCc3ccccc32)cc1)c1ccccc1F.
What is the InChIKey of [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate?
The InChIKey is XWFMUQUXVSJCAO-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H18FNO3/c25-21-7-3-2-6-20(21)24(28)29-19-12-9-17(10-13-19)11-14-23(27)26-16-15-18-5-1-4-8-22(18)26/h1-14H,15-16H2/b14-11+.
What are the key properties of [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate?
[4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate has a molecular weight of 387.41 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 7165796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).