(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

C26H26N2O5 — CID 108661149

IUPAC(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CCCO3)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C26H26N2O5/c1-15-21(18-7-3-4-8-19(18)27-15)23-22(25(30)26(31)28(23)11-13-32-2)24(29)17-9-10-20-16(14-17)6-5-12-33-20/h3-4,7-10,14,23,27,29H,5-6,11-13H2,1-2H3/b24-22+
InChIKeyNQZFGXSJWDEEOJ-ZNTNEXAZSA-N
MW446.50 g/mol
LogP3.87
Rot. Bonds5

About (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108661149) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
PubChem CID108661149
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CCCO3)C1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C26H26N2O5/c1-15-21(18-7-3-4-8-19(18)27-15)23-22(25(30)26(31)28(23)11-13-32-2)24(29)17-9-10-20-16(14-17)6-5-12-33-20/h3-4,7-10,14,23,27,29H,5-6,11-13H2,1-2H3/b24-22+
InChIKeyNQZFGXSJWDEEOJ-ZNTNEXAZSA-N
XLogP3.87
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661123
(4Z)-5-(4-chlorophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641147
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651883
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108661130
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610111
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643155
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610103
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108610092
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637547
(4Z)-5-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641148
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631187
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651884

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108661149) is (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CCCO3)C1c1c(C)[nH]c2ccccc12.
What is the InChIKey of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is NQZFGXSJWDEEOJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-15-21(18-7-3-4-8-19(18)27-15)23-22(25(30)26(31)28(23)11-13-32-2)24(29)17-9-10-20-16(14-17)6-5-12-33-20/h3-4,7-10,14,23,27,29H,5-6,11-13H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione?
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 446.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).