(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C27H31N3O4 — CID 108605966

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cn(C)c3ccccc23)cc1C
InChIInChI=1S/C27H31N3O4/c1-6-34-22-12-11-18(15-17(22)2)25(31)23-24(30(14-13-28(3)4)27(33)26(23)32)20-16-29(5)21-10-8-7-9-19(20)21/h7-12,15-16,24,31H,6,13-14H2,1-5H3/b25-23+
InChIKeyVEFRTMOZKGRUQT-WJTDDFOZSA-N
MW461.56 g/mol
LogP3.87
Rot. Bonds7

About (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108605966) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108605966
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cn(C)c3ccccc23)cc1C
InChIInChI=1S/C27H31N3O4/c1-6-34-22-12-11-18(15-17(22)2)25(31)23-24(30(14-13-28(3)4)27(33)26(23)32)20-16-29(5)21-10-8-7-9-19(20)21/h7-12,15-16,24,31H,6,13-14H2,1-5H3/b25-23+
InChIKeyVEFRTMOZKGRUQT-WJTDDFOZSA-N
XLogP3.87
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.87
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

(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605925
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605908
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651990
(4Z)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 126477622
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1159071
(5S)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1159084
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585436
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614922
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid
CID 171700270
(5S)-1-[3-(dimethylamino)propyl]-5-(2-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323323
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650278
(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645778

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108605966) is (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cn(C)c3ccccc23)cc1C.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is VEFRTMOZKGRUQT-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-6-34-22-12-11-18(15-17(22)2)25(31)23-24(30(14-13-28(3)4)27(33)26(23)32)20-16-29(5)21-10-8-7-9-19(20)21/h7-12,15-16,24,31H,6,13-14H2,1-5H3/b25-23+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 461.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).