3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

C29H28N2O3 — CID 110548165

IUPAC3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCc4ccccc43)C2=O)c1
InChIInChI=1S/C29H28N2O3/c1-4-16-34-24-10-7-9-23(18-24)31-28(32)26(22-13-12-19(2)20(3)17-22)27(29(31)33)30-15-14-21-8-5-6-11-25(21)30/h5-13,17-18H,4,14-16H2,1-3H3
InChIKeyXFFSWBDRZVJORM-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.44
Rot. Bonds6

About 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione

3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110548165) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110548165
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCc4ccccc43)C2=O)c1
InChIInChI=1S/C29H28N2O3/c1-4-16-34-24-10-7-9-23(18-24)31-28(32)26(22-13-12-19(2)20(3)17-22)27(29(31)33)30-15-14-21-8-5-6-11-25(21)30/h5-13,17-18H,4,14-16H2,1-3H3
InChIKeyXFFSWBDRZVJORM-UHFFFAOYSA-N
XLogP5.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroindol-1-yl)-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550455
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549951
3-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577374
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110571504
4-[3-(2,3-dihydroindol-1-yl)-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577696
3-(2,3-dihydroindol-1-yl)-1-(2,5-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549976
3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548233
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
1-(4-chlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550216
3-(2,3-dihydroindol-1-yl)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110561521
1-(3-bromophenyl)-3-(2,3-dihydroindol-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573315
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547250

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110548165) is 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCc4ccccc43)C2=O)c1.
What is the InChIKey of 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is XFFSWBDRZVJORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-4-16-34-24-10-7-9-23(18-24)31-28(32)26(22-13-12-19(2)20(3)17-22)27(29(31)33)30-15-14-21-8-5-6-11-25(21)30/h5-13,17-18H,4,14-16H2,1-3H3.
What are the key properties of 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione?
3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).