3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one

C20H17NO5 — CID 3805692

IUPAC3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)C(O)(CC(=O)C=Cc1ccc3c(c1)OCO3)C(=O)N2
InChIInChI=1S/C20H17NO5/c1-12-2-6-16-15(8-12)20(24,19(23)21-16)10-14(22)5-3-13-4-7-17-18(9-13)26-11-25-17/h2-9,24H,10-11H2,1H3,(H,21,23)
InChIKeyXHAFPHKTWHTOQO-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.54
Rot. Bonds4

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

3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one (PubChem CID 3805692) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one
PubChem CID3805692
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)C(O)(CC(=O)C=Cc1ccc3c(c1)OCO3)C(=O)N2
InChIInChI=1S/C20H17NO5/c1-12-2-6-16-15(8-12)20(24,19(23)21-16)10-14(22)5-3-13-4-7-17-18(9-13)26-11-25-17/h2-9,24H,10-11H2,1H3,(H,21,23)
InChIKeyXHAFPHKTWHTOQO-UHFFFAOYSA-N
XLogP2.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
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]-3-hydroxy-5-methyl-1H-indol-2-one
CID 29434523
(3S)-3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 29434527
(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
(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
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
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 92953111
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one (CID 3805692) is 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)C(O)(CC(=O)C=Cc1ccc3c(c1)OCO3)C(=O)N2.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one?
The InChIKey is XHAFPHKTWHTOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-2-6-16-15(8-12)20(24,19(23)21-16)10-14(22)5-3-13-4-7-17-18(9-13)26-11-25-17/h2-9,24H,10-11H2,1H3,(H,21,23).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one?
3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one has a molecular weight of 351.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-5-methyl-1H-indol-2-one is sourced from PubChem (CID 3805692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).