(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C31H31N3O4 — CID 108680974

About (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108680974) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108680974
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2c[nH]c3ccccc23)ccc1OC(C)C
• InChI: InChI=1S/C31H31N3O4/c1-18(2)38-26-15-10-20(16-19(26)3)29(35)27-28(24-17-32-25-9-7-6-8-23(24)25)34(31(37)30(27)36)22-13-11-21(12-14-22)33(4)5/h6-18,28,32,35H,1-5H3/b29-27+
• InChIKey: MGIWMPFOPWDPPY-ORIPQNMZSA-N
• XLogP: 5.96
• TPSA: 85.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108680974) is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2c[nH]c3ccccc23)ccc1OC(C)C.

What is the InChIKey of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is MGIWMPFOPWDPPY-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-18(2)38-26-15-10-20(16-19(26)3)29(35)27-28(24-17-32-25-9-7-6-8-23(24)25)34(31(37)30(27)36)22-13-11-21(12-14-22)33(4)5/h6-18,28,32,35H,1-5H3/b29-27+.

What are the key properties of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 509.61 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108680974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).