(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H28N2O6 — CID 41122978

IUPAC(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1
InChIInChI=1S/C27H28N2O6/c1-3-28-21-10-6-5-9-20(21)27(26(28)33)22(23(30)17-11-13-18(14-12-17)34-4-2)24(31)25(32)29(27)16-19-8-7-15-35-19/h5-6,9-14,19,30H,3-4,7-8,15-16H2,1-2H3/t19-,27+/m1/s1
InChIKeyIILAWHOCYIOBPI-WINIVTDRSA-N
MW476.53 g/mol
LogP3.21
Rot. Bonds6

About (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41122978) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID41122978
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1
InChIInChI=1S/C27H28N2O6/c1-3-28-21-10-6-5-9-20(21)27(26(28)33)22(23(30)17-11-13-18(14-12-17)34-4-2)24(31)25(32)29(27)16-19-8-7-15-35-19/h5-6,9-14,19,30H,3-4,7-8,15-16H2,1-2H3/t19-,27+/m1/s1
InChIKeyIILAWHOCYIOBPI-WINIVTDRSA-N
XLogP3.21
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.21
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)-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
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'-[hydroxy(phenyl)methylidene]-1'-[[(2R)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122879
4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3962218
(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122836
(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
4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5071300
4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259882
(3R)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122778
(3R)-1-ethyl-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122859
(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614614

Frequently Asked Questions

What is the IUPAC name of (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41122978) is (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1.
What is the InChIKey of (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is IILAWHOCYIOBPI-WINIVTDRSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-3-28-21-10-6-5-9-20(21)27(26(28)33)22(23(30)17-11-13-18(14-12-17)34-4-2)24(31)25(32)29(27)16-19-8-7-15-35-19/h5-6,9-14,19,30H,3-4,7-8,15-16H2,1-2H3/t19-,27+/m1/s1.
What are the key properties of (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 476.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41122978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).