3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile

C23H23N3O5 — CID 143246329

IUPAC3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile
SMILESCCOc1cc(C(CC#N)N2C(=O)c3cccc(NC(C)C=O)c3C2=O)ccc1OC
InChIInChI=1S/C23H23N3O5/c1-4-31-20-12-15(8-9-19(20)30-3)18(10-11-24)26-22(28)16-6-5-7-17(21(16)23(26)29)25-14(2)13-27/h5-9,12-14,18,25H,4,10H2,1-3H3
InChIKeyHTCWIMBMSSCJLH-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.34
Rot. Bonds9

About 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile

3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile (PubChem CID 143246329) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile
PubChem CID143246329
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile
SMILESCCOc1cc(C(CC#N)N2C(=O)c3cccc(NC(C)C=O)c3C2=O)ccc1OC
InChIInChI=1S/C23H23N3O5/c1-4-31-20-12-15(8-9-19(20)30-3)18(10-11-24)26-22(28)16-6-5-7-17(21(16)23(26)29)25-14(2)13-27/h5-9,12-14,18,25H,4,10H2,1-3H3
InChIKeyHTCWIMBMSSCJLH-UHFFFAOYSA-N
XLogP3.34
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile?
The IUPAC name of 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile (CID 143246329) is 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile is CCOc1cc(C(CC#N)N2C(=O)c3cccc(NC(C)C=O)c3C2=O)ccc1OC.
What is the InChIKey of 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile?
The InChIKey is HTCWIMBMSSCJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-31-20-12-15(8-9-19(20)30-3)18(10-11-24)26-22(28)16-6-5-7-17(21(16)23(26)29)25-14(2)13-27/h5-9,12-14,18,25H,4,10H2,1-3H3.
What are the key properties of 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile?
3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile has a molecular weight of 421.45 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dioxo-4-(1-oxopropan-2-ylamino)isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 143246329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).