(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C25H24N2O5 — CID 41122845

IUPAC(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESC=CCN1C(=O)[C@]2(C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21
InChIInChI=1S/C25H24N2O5/c1-4-13-26-19-8-6-5-7-18(19)25(24(26)31)20(21(28)17-11-9-16(2)10-12-17)22(29)23(30)27(25)14-15-32-3/h4-12,28H,1,13-15H2,2-3H3/t25-/m1/s1
InChIKeyPFGGGWLSMRRSEE-RUZDIDTESA-N
MW432.48 g/mol
LogP2.75
Rot. Bonds6

About (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41122845) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID41122845
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESC=CCN1C(=O)[C@]2(C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21
InChIInChI=1S/C25H24N2O5/c1-4-13-26-19-8-6-5-7-18(19)25(24(26)31)20(21(28)17-11-9-16(2)10-12-17)22(29)23(30)27(25)14-15-32-3/h4-12,28H,1,13-15H2,2-3H3/t25-/m1/s1
InChIKeyPFGGGWLSMRRSEE-RUZDIDTESA-N
XLogP2.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259827
(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
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
(3R)-1-butyl-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122840
3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium
CID 4301793
(3R)-1-ethyl-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122859
(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
2-[(3R)-3'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-1-yl]acetic acid
CID 34312320
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5096821
4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259882
4'-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4109438
(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013442

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41122845) is (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is C=CCN1C(=O)[C@]2(C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21.
What is the InChIKey of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is PFGGGWLSMRRSEE-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24N2O5/c1-4-13-26-19-8-6-5-7-18(19)25(24(26)31)20(21(28)17-11-9-16(2)10-12-17)22(29)23(30)27(25)14-15-32-3/h4-12,28H,1,13-15H2,2-3H3/t25-/m1/s1.
What are the key properties of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 432.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41122845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).