(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one

C19H16BrNO4 — CID 7280426

IUPAC(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21
InChIInChI=1S/C19H16BrNO4/c1-2-9-21-17-8-5-13(20)11-16(17)19(24,18(21)23)12-14(22)6-7-15-4-3-10-25-15/h2-8,10-11,24H,1,9,12H2/b7-6+/t19-/m0/s1
InChIKeyAEYSIVHGIAISOF-GHOSXJJBSA-N
MW402.24 g/mol
LogP3.43
Rot. Bonds6

About (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one

(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one (PubChem CID 7280426) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
PubChem CID7280426
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21
InChIInChI=1S/C19H16BrNO4/c1-2-9-21-17-8-5-13(20)11-16(17)19(24,18(21)23)12-14(22)6-7-15-4-3-10-25-15/h2-8,10-11,24H,1,9,12H2/b7-6+/t19-/m0/s1
InChIKeyAEYSIVHGIAISOF-GHOSXJJBSA-N
XLogP3.43
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one
CID 7280050
(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 1322583
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one
CID 4317840
(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 98242137
(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one
CID 1320119
(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-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 2057215
(3R)-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2190211
(3S)-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-[(2-methylphenyl)methyl]indol-2-one
CID 92997731
1-[(2-chlorophenyl)methyl]-3-[4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 2915076
3-[4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 2924778

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The IUPAC name of (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one (CID 7280426) is (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one?
The InChIKey is AEYSIVHGIAISOF-GHOSXJJBSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-2-9-21-17-8-5-13(20)11-16(17)19(24,18(21)23)12-14(22)6-7-15-4-3-10-25-15/h2-8,10-11,24H,1,9,12H2/b7-6+/t19-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one?
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one has a molecular weight of 402.24 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-enylindol-2-one is sourced from PubChem (CID 7280426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).