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

C23H23NO5 — CID 92953538

IUPAC(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H23NO5/c1-2-3-12-24-19-7-5-4-6-18(19)23(27,22(24)26)14-17(25)10-8-16-9-11-20-21(13-16)29-15-28-20/h4-11,13,27H,2-3,12,14-15H2,1H3/b10-8-/t23-/m0/s1
InChIKeyBLLYBLJKKVYXEA-CRDZDMIISA-N
MW393.44 g/mol
LogP3.42
Rot. Bonds7

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

(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one (PubChem CID 92953538) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
PubChem CID92953538
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C23H23NO5/c1-2-3-12-24-19-7-5-4-6-18(19)23(27,22(24)26)14-17(25)10-8-16-9-11-20-21(13-16)29-15-28-20/h4-11,13,27H,2-3,12,14-15H2,1H3/b10-8-/t23-/m0/s1
InChIKeyBLLYBLJKKVYXEA-CRDZDMIISA-N
XLogP3.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one with MolForge

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Launch Full Analysis

Related Compounds

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-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
(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
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1-propylindol-2-one
CID 4209086
(3R)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-chloro-3-hydroxyindol-2-one
CID 41339136
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
(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
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-prop-2-enylindol-2-one
CID 4317840
(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
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one (CID 92953538) is (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one is CCCCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one?
The InChIKey is BLLYBLJKKVYXEA-CRDZDMIISA-N. The full InChI is InChI=1S/C23H23NO5/c1-2-3-12-24-19-7-5-4-6-18(19)23(27,22(24)26)14-17(25)10-8-16-9-11-20-21(13-16)29-15-28-20/h4-11,13,27H,2-3,12,14-15H2,1H3/b10-8-/t23-/m0/s1.
What are the key properties of (3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one?
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one has a molecular weight of 393.44 g/mol, XLogP of 3.42, 7 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]-1-butyl-3-hydroxyindol-2-one is sourced from PubChem (CID 92953538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).