(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

C28H28N2O6 — CID 41123075

IUPAC(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
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@]23C(=O)N(CC=C)c2ccccc23)cc1C
InChIInChI=1S/C28H28N2O6/c1-5-13-29-21-10-8-7-9-20(21)28(27(29)34)23(25(32)26(33)30(28)14-16-35-4)24(31)19-11-12-22(18(3)17-19)36-15-6-2/h5-12,17,31H,1-2,13-16H2,3-4H3/t28-/m0/s1
InChIKeyIFXMVNHYAZYZPY-NDEPHWFRSA-N
MW488.54 g/mol
LogP3.31
Rot. Bonds9

About (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

(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 (PubChem CID 41123075) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41123075
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name(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
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@]23C(=O)N(CC=C)c2ccccc23)cc1C
InChIInChI=1S/C28H28N2O6/c1-5-13-29-21-10-8-7-9-20(21)28(27(29)34)23(25(32)26(33)30(28)14-16-35-4)24(31)19-11-12-22(18(3)17-19)36-15-6-2/h5-12,17,31H,1-2,13-16H2,3-4H3/t28-/m0/s1
InChIKeyIFXMVNHYAZYZPY-NDEPHWFRSA-N
XLogP3.31
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.31
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122845
4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259827
(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'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820987
4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 18818790
4'-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4109438
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5096821
(3S)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122906
3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium
CID 4301793
(4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6161107
(3R)-1-ethyl-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122859
4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259882

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@]23C(=O)N(CC=C)c2ccccc23)cc1C.
What is the InChIKey of (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?
The InChIKey is IFXMVNHYAZYZPY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-5-13-29-21-10-8-7-9-20(21)28(27(29)34)23(25(32)26(33)30(28)14-16-35-4)24(31)19-11-12-22(18(3)17-19)36-15-6-2/h5-12,17,31H,1-2,13-16H2,3-4H3/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.54 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41123075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).