4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile

C22H20N2O5 — CID 2945676

IUPAC4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C22H20N2O5/c23-9-3-4-10-24-17-6-2-1-5-16(17)22(27,21(24)26)14-18(25)15-7-8-19-20(13-15)29-12-11-28-19/h1-2,5-8,13,27H,3-4,10-12,14H2
InChIKeyMCXRAJNQRVDBOY-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.57
Rot. Bonds6

About 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile

4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile (PubChem CID 2945676) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
PubChem CID2945676
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C22H20N2O5/c23-9-3-4-10-24-17-6-2-1-5-16(17)22(27,21(24)26)14-18(25)15-7-8-19-20(13-15)29-12-11-28-19/h1-2,5-8,13,27H,3-4,10-12,14H2
InChIKeyMCXRAJNQRVDBOY-UHFFFAOYSA-N
XLogP2.57
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2939973
ethyl {3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CID 667132
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2940121
1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-indolone
CID 646082
3-hydroxy-3-(5-methoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 2863500
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2909007
1-benzyl-3-hydroxy-3-[2-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one
CID 2929292
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-(3,4-dimethoxybenzyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2955584
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2968465
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methyl-2-propen-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2977413
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 3152132
3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-3-hydroxy-1-methylindol-2-one
CID 5735873

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The IUPAC name of 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile (CID 2945676) is 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The canonical SMILES for 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile is N#CCCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The InChIKey is MCXRAJNQRVDBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c23-9-3-4-10-24-17-6-2-1-5-16(17)22(27,21(24)26)14-18(25)15-7-8-19-20(13-15)29-12-11-28-19/h1-2,5-8,13,27H,3-4,10-12,14H2.
What are the key properties of 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile has a molecular weight of 392.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile is sourced from PubChem (CID 2945676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).