(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one

C21H18BrNO5 — CID 92953111

IUPAC(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2cc(Br)ccc21
InChIInChI=1S/C21H18BrNO5/c1-2-23-17-7-5-14(22)10-16(17)21(26,20(23)25)11-15(24)6-3-13-4-8-18-19(9-13)28-12-27-18/h3-10,26H,2,11-12H2,1H3/b6-3-/t21-/m0/s1
InChIKeyCANRHKOBTYKTKM-WCMNTNLDSA-N
MW444.28 g/mol
LogP3.40
Rot. Bonds5

About (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one

(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one (PubChem CID 92953111) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
PubChem CID92953111
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2cc(Br)ccc21
InChIInChI=1S/C21H18BrNO5/c1-2-23-17-7-5-14(22)10-16(17)21(26,20(23)25)11-15(24)6-3-13-4-8-18-19(9-13)28-12-27-18/h3-10,26H,2,11-12H2,1H3/b6-3-/t21-/m0/s1
InChIKeyCANRHKOBTYKTKM-WCMNTNLDSA-N
XLogP3.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one
CID 4317840
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3791148
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
CID 92953538
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)-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
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
CID 41339136
(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
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3S)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-propylindol-2-one
CID 7280050
5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131320

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one (CID 92953111) is (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one is CCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2cc(Br)ccc21.
What is the InChIKey of (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one?
The InChIKey is CANRHKOBTYKTKM-WCMNTNLDSA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-2-23-17-7-5-14(22)10-16(17)21(26,20(23)25)11-15(24)6-3-13-4-8-18-19(9-13)28-12-27-18/h3-10,26H,2,11-12H2,1H3/b6-3-/t21-/m0/s1.
What are the key properties of (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one?
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one has a molecular weight of 444.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one is sourced from PubChem (CID 92953111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).