3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium

C26H28N3O4+ — CID 4301793

IUPAC3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium
SMILESC=CCN1C(=O)C2(C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC[NH+](C)C)c2ccccc21
InChIInChI=1S/C26H27N3O4/c1-4-15-28-20-14-9-8-13-19(20)26(25(28)33)21(22(30)18-11-6-5-7-12-18)23(31)24(32)29(26)17-10-16-27(2)3/h4-9,11-14,30H,1,10,15-17H2,2-3H3/p+1
InChIKeyMYXCCELZEFBXEU-UHFFFAOYSA-O
MW446.53 g/mol
LogP1.33
Rot. Bonds7

About 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium

3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium (PubChem CID 4301793) has the molecular formula C26H28N3O4+ and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium
PubChem CID4301793
Molecular FormulaC26H28N3O4+
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium
SMILESC=CCN1C(=O)C2(C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC[NH+](C)C)c2ccccc21
InChIInChI=1S/C26H27N3O4/c1-4-15-28-20-14-9-8-13-19(20)26(25(28)33)21(22(30)18-11-6-5-7-12-18)23(31)24(32)29(26)17-10-16-27(2)3/h4-9,11-14,30H,1,10,15-17H2,2-3H3/p+1
InChIKeyMYXCCELZEFBXEU-UHFFFAOYSA-O
XLogP1.33
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium?
The IUPAC name of 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium (CID 4301793) is 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium is C=CCN1C(=O)C2(C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC[NH+](C)C)c2ccccc21.
What is the InChIKey of 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium?
The InChIKey is MYXCCELZEFBXEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O4/c1-4-15-28-20-14-9-8-13-19(20)26(25(28)33)21(22(30)18-11-6-5-7-12-18)23(31)24(32)29(26)17-10-16-27(2)3/h4-9,11-14,30H,1,10,15-17H2,2-3H3/p+1.
What are the key properties of 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium?
3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium has a molecular weight of 446.53 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium is sourced from PubChem (CID 4301793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).