(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

C27H22ClNO5 — CID 41339137

IUPAC(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H22ClNO5/c1-17-2-4-19(5-3-17)15-29-23-10-8-20(28)13-22(23)27(32,26(29)31)14-21(30)9-6-18-7-11-24-25(12-18)34-16-33-24/h2-13,32H,14-16H2,1H3/b9-6+/t27-/m1/s1
InChIKeyGXRQGPNCRKJRHK-JWIQXXRHSA-N
MW475.93 g/mol
LogP4.78
Rot. Bonds6

About (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 41339137) has the molecular formula C27H22ClNO5 and a molecular weight of 475.93 g/mol. Its IUPAC name is (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID41339137
Molecular FormulaC27H22ClNO5
Molecular Weight475.93 g/mol
Exact Mass475.12
IUPAC Name(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H22ClNO5/c1-17-2-4-19(5-3-17)15-29-23-10-8-20(28)13-22(23)27(32,26(29)31)14-21(30)9-6-18-7-11-24-25(12-18)34-16-33-24/h2-13,32H,14-16H2,1H3/b9-6+/t27-/m1/s1
InChIKeyGXRQGPNCRKJRHK-JWIQXXRHSA-N
XLogP4.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.78
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]-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-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875319
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 92953111
(3S)-5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 40875410
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 2301068
(3S)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 1331137
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one
CID 4317840
ethyl 2-[(3S)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1331082
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
CID 92953538
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3791148

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of (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) is (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is GXRQGPNCRKJRHK-JWIQXXRHSA-N. The full InChI is InChI=1S/C27H22ClNO5/c1-17-2-4-19(5-3-17)15-29-23-10-8-20(28)13-22(23)27(32,26(29)31)14-21(30)9-6-18-7-11-24-25(12-18)34-16-33-24/h2-13,32H,14-16H2,1H3/b9-6+/t27-/m1/s1.
What are the key properties of (3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 475.93 g/mol, XLogP of 4.78, 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]-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 41339137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).