(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C32H26N2O3 — CID 108684270

IUPAC(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2cn(C)c3ccccc23)cc1C
InChIInChI=1S/C32H26N2O3/c1-19-12-15-24(16-20(19)2)34-29(26-18-33(3)27-11-7-6-10-25(26)27)28(31(36)32(34)37)30(35)23-14-13-21-8-4-5-9-22(21)17-23/h4-18,29,35H,1-3H3/b30-28+
InChIKeyKPTUSJBOHUOEKG-SJCQXOIGSA-N
MW486.57 g/mol
LogP6.57
Rot. Bonds3

About (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108684270) has the molecular formula C32H26N2O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
PubChem CID108684270
Molecular FormulaC32H26N2O3
Molecular Weight486.57 g/mol
Exact Mass486.19
IUPAC Name(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2cn(C)c3ccccc23)cc1C
InChIInChI=1S/C32H26N2O3/c1-19-12-15-24(16-20(19)2)34-29(26-18-33(3)27-11-7-6-10-25(26)27)28(31(36)32(34)37)30(35)23-14-13-21-8-4-5-9-22(21)17-23/h4-18,29,35H,1-3H3/b30-28+
InChIKeyKPTUSJBOHUOEKG-SJCQXOIGSA-N
XLogP6.57
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684235
(4Z)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582347
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605681
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684148
(4E)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684339
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683890
(4Z)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108710447
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683901
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683894
(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683969
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605925
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108684012

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108684270) is (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2cn(C)c3ccccc23)cc1C.
What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is KPTUSJBOHUOEKG-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H26N2O3/c1-19-12-15-24(16-20(19)2)34-29(26-18-33(3)27-11-7-6-10-25(26)27)28(31(36)32(34)37)30(35)23-14-13-21-8-4-5-9-22(21)17-23/h4-18,29,35H,1-3H3/b30-28+.
What are the key properties of (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).