(3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C26H26N2O6 — CID 41123014

IUPAC(3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c2ccccc21
InChIInChI=1S/C26H26N2O6/c1-4-27-19-8-6-5-7-18(19)26(25(27)32)21(23(30)24(31)28(26)11-12-33-3)22(29)16-9-10-20-17(14-16)13-15(2)34-20/h5-10,14-15,29H,4,11-13H2,1-3H3/t15-,26-/m0/s1
InChIKeyLGKGZOSAZVQVMJ-HAWMADMCSA-N
MW462.50 g/mol
LogP2.60
Rot. Bonds5

About (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41123014) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID41123014
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c2ccccc21
InChIInChI=1S/C26H26N2O6/c1-4-27-19-8-6-5-7-18(19)26(25(27)32)21(23(30)24(31)28(26)11-12-33-3)22(29)16-9-10-20-17(14-16)13-15(2)34-20/h5-10,14-15,29H,4,11-13H2,1-3H3/t15-,26-/m0/s1
InChIKeyLGKGZOSAZVQVMJ-HAWMADMCSA-N
XLogP2.60
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
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
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259862
(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
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
(4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820915
(3R)-1-ethyl-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122932
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'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259882
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-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 18818775
2-[(3R)-3'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-1-yl]acetic acid
CID 34312320

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41123014) is (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c2ccccc21.
What is the InChIKey of (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is LGKGZOSAZVQVMJ-HAWMADMCSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-4-27-19-8-6-5-7-18(19)26(25(27)32)21(23(30)24(31)28(26)11-12-33-3)22(29)16-9-10-20-17(14-16)13-15(2)34-20/h5-10,14-15,29H,4,11-13H2,1-3H3/t15-,26-/m0/s1.
What are the key properties of (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 462.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41123014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).