(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C22H19FN2O5 — CID 7013442

IUPAC(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H19FN2O5/c1-24-16-6-4-3-5-15(16)22(21(24)29)17(18(26)13-7-9-14(23)10-8-13)19(27)20(28)25(22)11-12-30-2/h3-10,26H,11-12H2,1-2H3/t22-/m1/s1
InChIKeyDPURMWVMWJUNHO-JOCHJYFZSA-N
MW410.40 g/mol
LogP2.02
Rot. Bonds4

About (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 7013442) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID7013442
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Name(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C22H19FN2O5/c1-24-16-6-4-3-5-15(16)22(21(24)29)17(18(26)13-7-9-14(23)10-8-13)19(27)20(28)25(22)11-12-30-2/h3-10,26H,11-12H2,1-2H3/t22-/m1/s1
InChIKeyDPURMWVMWJUNHO-JOCHJYFZSA-N
XLogP2.02
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122906
(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614322
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122803
4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259827
4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41040136
3-[hydroxy-[(3S)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 25303024
3-[(E)-hydroxy-[(3R)-1'-(2-methoxyethyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 98327729
(3R)-1-ethyl-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122859
2-[(3R)-3'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-1-yl]acetic acid
CID 34312320
4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259882
(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122845
(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6070321

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 7013442) is (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is DPURMWVMWJUNHO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-24-16-6-4-3-5-15(16)22(21(24)29)17(18(26)13-7-9-14(23)10-8-13)19(27)20(28)25(22)11-12-30-2/h3-10,26H,11-12H2,1-2H3/t22-/m1/s1.
What are the key properties of (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 410.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 7013442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).