(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H26N2O7 — CID 2016797

IUPAC(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21
InChIInChI=1S/C27H26N2O7/c1-2-28-19-8-4-3-7-18(19)27(26(28)33)22(24(31)25(32)29(27)15-17-6-5-11-34-17)23(30)16-9-10-20-21(14-16)36-13-12-35-20/h3-4,7-10,14,17,30H,2,5-6,11-13,15H2,1H3/t17-,27-/m1/s1
InChIKeyTZEXZGYAKWNMMC-XGCWNURASA-N
MW490.51 g/mol
LogP2.58
Rot. Bonds4

About (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 2016797) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID2016797
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21
InChIInChI=1S/C27H26N2O7/c1-2-28-19-8-4-3-7-18(19)27(26(28)33)22(24(31)25(32)29(27)15-17-6-5-11-34-17)23(30)16-9-10-20-21(14-16)36-13-12-35-20/h3-4,7-10,14,17,30H,2,5-6,11-13,15H2,1H3/t17-,27-/m1/s1
InChIKeyTZEXZGYAKWNMMC-XGCWNURASA-N
XLogP2.58
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4519720
(3R,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98381467
(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41036412
(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122978
(3R)-4'-[hydroxy(phenyl)methylidene]-1'-[[(2R)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122879
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4042464
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)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122836
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260714
4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3628585
(3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98328903
(3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41017401

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 2016797) is (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21.
What is the InChIKey of (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is TZEXZGYAKWNMMC-XGCWNURASA-N. The full InChI is InChI=1S/C27H26N2O7/c1-2-28-19-8-4-3-7-18(19)27(26(28)33)22(24(31)25(32)29(27)15-17-6-5-11-34-17)23(30)16-9-10-20-21(14-16)36-13-12-35-20/h3-4,7-10,14,17,30H,2,5-6,11-13,15H2,1H3/t17-,27-/m1/s1.
What are the key properties of (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 490.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 2016797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).