[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C19H13BrFNO3 — CID 7650673

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H13BrFNO3/c20-13-6-7-16(21)12(9-13)5-8-19(24)25-11-18(23)15-10-22-17-4-2-1-3-14(15)17/h1-10,22H,11H2/b8-5+
InChIKeyBEDGXHVNAIYEEY-VMPITWQZSA-N
MW402.22 g/mol
LogP4.51
Rot. Bonds5

About [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 7650673) has the molecular formula C19H13BrFNO3 and a molecular weight of 402.22 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID7650673
Molecular FormulaC19H13BrFNO3
Molecular Weight402.22 g/mol
Exact Mass401.01
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H13BrFNO3/c20-13-6-7-16(21)12(9-13)5-8-19(24)25-11-18(23)15-10-22-17-4-2-1-3-14(15)17/h1-10,22H,11H2/b8-5+
InChIKeyBEDGXHVNAIYEEY-VMPITWQZSA-N
XLogP4.51
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 7650673) is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Br)ccc1F)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is BEDGXHVNAIYEEY-VMPITWQZSA-N. The full InChI is InChI=1S/C19H13BrFNO3/c20-13-6-7-16(21)12(9-13)5-8-19(24)25-11-18(23)15-10-22-17-4-2-1-3-14(15)17/h1-10,22H,11H2/b8-5+.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 402.22 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7650673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).