3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione

C28H27N3O3 — CID 110546160

IUPAC3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-4-34-23-15-9-20(10-16-23)25-26(30-18-17-19-7-5-6-8-24(19)30)28(33)31(27(25)32)22-13-11-21(12-14-22)29(2)3/h5-16H,4,17-18H2,1-3H3
InChIKeyVFQSRSNUKHJKFF-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.50
Rot. Bonds6

About 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione

3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110546160) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110546160
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-4-34-23-15-9-20(10-16-23)25-26(30-18-17-19-7-5-6-8-24(19)30)28(33)31(27(25)32)22-13-11-21(12-14-22)29(2)3/h5-16H,4,17-18H2,1-3H3
InChIKeyVFQSRSNUKHJKFF-UHFFFAOYSA-N
XLogP4.50
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110558734
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543134
3-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577374
3-(2,3-dihydroindol-1-yl)-4-[4-(2-methylpropoxy)phenyl]-1-phenylpyrrole-2,5-dione
CID 110551774
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-(4-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560752
3-(2,3-dihydroindol-1-yl)-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574158
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552293
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547250
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
3-(2,3-dihydroindol-1-yl)-1,4-diphenylpyrrole-2,5-dione
CID 110561108

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione (CID 110546160) is 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is VFQSRSNUKHJKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-4-34-23-15-9-20(10-16-23)25-26(30-18-17-19-7-5-6-8-24(19)30)28(33)31(27(25)32)22-13-11-21(12-14-22)29(2)3/h5-16H,4,17-18H2,1-3H3.
What are the key properties of 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione?
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 453.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).