4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile

C28H23N3O3 — CID 110577696

IUPAC4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
SMILESCCCOc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C28H23N3O3/c1-2-17-34-23-13-9-21(10-14-23)25-26(30-16-15-20-5-3-4-6-24(20)30)28(33)31(27(25)32)22-11-7-19(18-29)8-12-22/h3-14H,2,15-17H2,1H3
InChIKeyWBSVHOQQQTYCDR-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.69
Rot. Bonds6

About 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile

4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile (PubChem CID 110577696) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
PubChem CID110577696
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
SMILESCCCOc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C28H23N3O3/c1-2-17-34-23-13-9-21(10-14-23)25-26(30-16-15-20-5-3-4-6-24(20)30)28(33)31(27(25)32)22-11-7-19(18-29)8-12-22/h3-14H,2,15-17H2,1H3
InChIKeyWBSVHOQQQTYCDR-UHFFFAOYSA-N
XLogP4.69
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577374
4-[2,5-dioxo-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrol-1-yl]benzonitrile
CID 110577687
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110546160
3-(2,3-dihydroindol-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione
CID 110551774
3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548165
4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577686
3-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560752
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110561521
propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561016
3-(2,3-dihydroindol-1-yl)-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574158
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557315
3-(2,3-dihydroindol-1-yl)-1-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555634

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile (CID 110577696) is 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile is CCCOc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile?
The InChIKey is WBSVHOQQQTYCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-2-17-34-23-13-9-21(10-14-23)25-26(30-16-15-20-5-3-4-6-24(20)30)28(33)31(27(25)32)22-11-7-19(18-29)8-12-22/h3-14H,2,15-17H2,1H3.
What are the key properties of 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile?
4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile has a molecular weight of 449.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110577696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).