(3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione

C25H24N2O3 — CID 18959648

IUPAC(3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C25H24N2O3/c1-14(2)21-23(25(30)27(24(21)29)17-10-12-18(28)13-11-17)15(3)22-16(4)26(5)20-9-7-6-8-19(20)22/h6-13,28H,1-5H3/b23-15+
InChIKeyDSKDKNYTGAYFRK-HZHRSRAPSA-N
MW400.48 g/mol
LogP4.88
Rot. Bonds2

About (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione

(3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 18959648) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID18959648
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1c(C)n(C)c2ccccc12
InChIInChI=1S/C25H24N2O3/c1-14(2)21-23(25(30)27(24(21)29)17-10-12-18(28)13-11-17)15(3)22-16(4)26(5)20-9-7-6-8-19(20)22/h6-13,28H,1-5H3/b23-15+
InChIKeyDSKDKNYTGAYFRK-HZHRSRAPSA-N
XLogP4.88
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione (CID 18959648) is (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione is CC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)/C1=C(\C)c1c(C)n(C)c2ccccc12.
What is the InChIKey of (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is DSKDKNYTGAYFRK-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-14(2)21-23(25(30)27(24(21)29)17-10-12-18(28)13-11-17)15(3)22-16(4)26(5)20-9-7-6-8-19(20)22/h6-13,28H,1-5H3/b23-15+.
What are the key properties of (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione?
(3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 400.48 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(1,2-dimethylindol-3-yl)ethylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 18959648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).