(3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C26H28N2O6 — CID 41122932

IUPAC(3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)[C@]2(C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)c2ccccc21
InChIInChI=1S/C26H28N2O6/c1-5-27-19-10-7-6-9-18(19)26(25(27)32)21(23(30)24(31)28(26)13-8-14-33-3)22(29)17-11-12-20(34-4)16(2)15-17/h6-7,9-12,15,29H,5,8,13-14H2,1-4H3/t26-/m1/s1
InChIKeyJNTTYHPIYBSHNY-AREMUKBSSA-N
MW464.52 g/mol
LogP2.98
Rot. Bonds7

About (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41122932) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID41122932
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)[C@]2(C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)c2ccccc21
InChIInChI=1S/C26H28N2O6/c1-5-27-19-10-7-6-9-18(19)26(25(27)32)21(23(30)24(31)28(26)13-8-14-33-3)22(29)17-11-12-20(34-4)16(2)15-17/h6-7,9-12,15,29H,5,8,13-14H2,1-4H3/t26-/m1/s1
InChIKeyJNTTYHPIYBSHNY-AREMUKBSSA-N
XLogP2.98
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 664618
(3R)-1-ethyl-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122859
(3R)-1-butyl-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122840
(3R)-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122863
(3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122955
(3S)-4'-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41123075
(3R,4'E)-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98326745
(3R)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122778
(3S)-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31647014
(4'E)-1'-[3-(dimethylamino)propyl]-1-ethyl-4'-[hydroxy-(4-propoxyphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6141341
4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259827
4'-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4109438

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41122932) is (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCN1C(=O)[C@]2(C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)c2ccccc21.
What is the InChIKey of (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is JNTTYHPIYBSHNY-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-5-27-19-10-7-6-9-18(19)26(25(27)32)21(23(30)24(31)28(26)13-8-14-33-3)22(29)17-11-12-20(34-4)16(2)15-17/h6-7,9-12,15,29H,5,8,13-14H2,1-4H3/t26-/m1/s1.
What are the key properties of (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 464.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41122932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).