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

C23H21ClN2O5 — CID 41122803

IUPAC(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C23H21ClN2O5/c1-25-17-7-4-3-6-16(17)23(22(25)30)18(19(27)14-8-10-15(24)11-9-14)20(28)21(29)26(23)12-5-13-31-2/h3-4,6-11,27H,5,12-13H2,1-2H3/t23-/m1/s1
InChIKeyHLUTUHDURHOFDS-HSZRJFAPSA-N
MW440.88 g/mol
LogP2.93
Rot. Bonds5

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

(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41122803) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID41122803
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C23H21ClN2O5/c1-25-17-7-4-3-6-16(17)23(22(25)30)18(19(27)14-8-10-15(24)11-9-14)20(28)21(29)26(23)12-5-13-31-2/h3-4,6-11,27H,5,12-13H2,1-2H3/t23-/m1/s1
InChIKeyHLUTUHDURHOFDS-HSZRJFAPSA-N
XLogP2.93
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'-[(4-chlorophenyl)-hydroxymethylidene]-1'-[3-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391
4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41040136
(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013442
2-[(3R)-3'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-1-yl]acetic acid
CID 34312320
(3S)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122906
(3R)-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122863
(3R)-1-butyl-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122840
4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5071300
(3R)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122778
(3R,4'E)-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98326745
(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614322
4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259827

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41122803) is (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is HLUTUHDURHOFDS-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-25-17-7-4-3-6-16(17)23(22(25)30)18(19(27)14-8-10-15(24)11-9-14)20(28)21(29)26(23)12-5-13-31-2/h3-4,6-11,27H,5,12-13H2,1-2H3/t23-/m1/s1.
What are the key properties of (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 440.88 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41122803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).