(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C26H29N3O5 — CID 6070321

IUPAC(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C26H29N3O5/c1-5-16-34-18-12-10-17(11-13-18)22(30)21-23(31)24(32)29(15-14-27(2)3)26(21)19-8-6-7-9-20(19)28(4)25(26)33/h6-13,30H,5,14-16H2,1-4H3/b22-21-
InChIKeyDWPOZMRFINPTNJ-DQRAZIAOSA-N
MW463.53 g/mol
LogP2.59
Rot. Bonds7

About (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 6070321) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID6070321
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C26H29N3O5/c1-5-16-34-18-12-10-17(11-13-18)22(30)21-23(31)24(32)29(15-14-27(2)3)26(21)19-8-6-7-9-20(19)28(4)25(26)33/h6-13,30H,5,14-16H2,1-4H3/b22-21-
InChIKeyDWPOZMRFINPTNJ-DQRAZIAOSA-N
XLogP2.59
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.59
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

(4'E)-1'-[3-(dimethylamino)propyl]-1-ethyl-4'-[hydroxy-(4-propoxyphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6141341
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5096821
4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3962218
(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-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391
(3R,4'E)-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98326745
(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614632
(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614817
(E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate
CID 6222760
(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013442
4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259882
4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41040136

Frequently Asked Questions

What is the IUPAC name of (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 6070321) is (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C23C(=O)N(C)c2ccccc23)cc1.
What is the InChIKey of (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is DWPOZMRFINPTNJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-5-16-34-18-12-10-17(11-13-18)22(30)21-23(31)24(32)29(15-14-27(2)3)26(21)19-8-6-7-9-20(19)28(4)25(26)33/h6-13,30H,5,14-16H2,1-4H3/b22-21-.
What are the key properties of (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 463.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 6070321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).