3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one

C22H18BrNO5 — CID 4317840

IUPAC3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21
InChIInChI=1S/C22H18BrNO5/c1-2-9-24-18-7-5-15(23)11-17(18)22(27,21(24)26)12-16(25)6-3-14-4-8-19-20(10-14)29-13-28-19/h2-8,10-11,27H,1,9,12-13H2
InChIKeyQFLBXZQJZPAUGK-UHFFFAOYSA-N
MW456.29 g/mol
LogP3.57
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one

3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one (PubChem CID 4317840) has the molecular formula C22H18BrNO5 and a molecular weight of 456.29 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one
PubChem CID4317840
Molecular FormulaC22H18BrNO5
Molecular Weight456.29 g/mol
Exact Mass455.04
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21
InChIInChI=1S/C22H18BrNO5/c1-2-9-24-18-7-5-15(23)11-17(18)22(27,21(24)26)12-16(25)6-3-14-4-8-19-20(10-14)29-13-28-19/h2-8,10-11,27H,1,9,12-13H2
InChIKeyQFLBXZQJZPAUGK-UHFFFAOYSA-N
XLogP3.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 92953111
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3791148
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 7280426
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
CID 41339136
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 41339137
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
CID 92953538
(3S)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 7281997
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 3695820
ethyl 2-[(3S)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1331082
(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 2057215
(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 7316061
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one (CID 4317840) is 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one is C=CCN1C(=O)C(O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one?
The InChIKey is QFLBXZQJZPAUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO5/c1-2-9-24-18-7-5-15(23)11-17(18)22(27,21(24)26)12-16(25)6-3-14-4-8-19-20(10-14)29-13-28-19/h2-8,10-11,27H,1,9,12-13H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one?
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one has a molecular weight of 456.29 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one is sourced from PubChem (CID 4317840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).