(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one

C26H20ClNO5 — CID 41339136

IUPAC(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H20ClNO5/c27-19-8-10-22-21(13-19)26(31,25(30)28(22)15-18-4-2-1-3-5-18)14-20(29)9-6-17-7-11-23-24(12-17)33-16-32-23/h1-13,31H,14-16H2/b9-6+/t26-/m1/s1
InChIKeyTYYXWRDQXNTVAW-KXZPLDGJSA-N
MW461.90 g/mol
LogP4.48
Rot. Bonds6

About (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one

(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one (PubChem CID 41339136) has the molecular formula C26H20ClNO5 and a molecular weight of 461.90 g/mol. Its IUPAC name is (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
PubChem CID41339136
Molecular FormulaC26H20ClNO5
Molecular Weight461.90 g/mol
Exact Mass461.10
IUPAC Name(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H20ClNO5/c27-19-8-10-22-21(13-19)26(31,25(30)28(22)15-18-4-2-1-3-5-18)14-20(29)9-6-17-7-11-23-24(12-17)33-16-32-23/h1-13,31H,14-16H2/b9-6+/t26-/m1/s1
InChIKeyTYYXWRDQXNTVAW-KXZPLDGJSA-N
XLogP4.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.48
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

(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-[(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-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410
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-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875319
(3R)-1-benzyl-5-chloro-3-[(Z)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
CID 98242137
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 92953111
(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
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one
CID 4317840
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 2301068

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one (CID 41339136) is (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one is O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one?
The InChIKey is TYYXWRDQXNTVAW-KXZPLDGJSA-N. The full InChI is InChI=1S/C26H20ClNO5/c27-19-8-10-22-21(13-19)26(31,25(30)28(22)15-18-4-2-1-3-5-18)14-20(29)9-6-17-7-11-23-24(12-17)33-16-32-23/h1-13,31H,14-16H2/b9-6+/t26-/m1/s1.
What are the key properties of (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one?
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one has a molecular weight of 461.90 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one is sourced from PubChem (CID 41339136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).