propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate

C28H24N2O4 — CID 110561016

IUPACpropyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCc4ccccc43)C2=O)cc1
InChIInChI=1S/C28H24N2O4/c1-2-18-34-28(33)21-12-14-22(15-13-21)30-26(31)24(20-9-4-3-5-10-20)25(27(30)32)29-17-16-19-8-6-7-11-23(19)29/h3-15H,2,16-18H2,1H3
InChIKeyYHEGCDAMUBKSPK-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.60
Rot. Bonds6

About propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate

propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (PubChem CID 110561016) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
PubChem CID110561016
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Namepropyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCc4ccccc43)C2=O)cc1
InChIInChI=1S/C28H24N2O4/c1-2-18-34-28(33)21-12-14-22(15-13-21)30-26(31)24(20-9-4-3-5-10-20)25(27(30)32)29-17-16-19-8-6-7-11-23(19)29/h3-15H,2,16-18H2,1H3
InChIKeyYHEGCDAMUBKSPK-UHFFFAOYSA-N
XLogP4.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.60
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

propyl 4-(2,5-dioxo-3-phenyl-4-pyrrolidin-1-ylpyrrol-1-yl)benzoate
CID 110561008
3-(2,3-dihydroindol-1-yl)-1,4-diphenylpyrrole-2,5-dione
CID 110561108
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
3-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577374
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560853
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110558734
propyl 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561006
4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577696
propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559397
1-(3,4-difluorophenyl)-3-(2,3-dihydroindol-1-yl)-4-phenylpyrrole-2,5-dione
CID 110562035

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The IUPAC name of propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (CID 110561016) is propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The canonical SMILES for propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCc4ccccc43)C2=O)cc1.
What is the InChIKey of propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The InChIKey is YHEGCDAMUBKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-2-18-34-28(33)21-12-14-22(15-13-21)30-26(31)24(20-9-4-3-5-10-20)25(27(30)32)29-17-16-19-8-6-7-11-23(19)29/h3-15H,2,16-18H2,1H3.
What are the key properties of propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate has a molecular weight of 452.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 110561016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).