4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione

C30H26N2O2 — CID 4966812

IUPAC4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C)c4)c3C)c3ccccc3C2=O)c1
InChIInChI=1S/C30H26N2O2/c1-19-9-7-11-24(15-19)31-21(3)17-23(22(31)4)18-28-26-13-5-6-14-27(26)29(33)32(30(28)34)25-12-8-10-20(2)16-25/h5-18H,1-4H3
InChIKeyLAYHFUFVOMNLJX-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.44
Rot. Bonds3

About 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione

4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione (PubChem CID 4966812) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
PubChem CID4966812
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Name4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
SMILESCc1cccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C)c4)c3C)c3ccccc3C2=O)c1
InChIInChI=1S/C30H26N2O2/c1-19-9-7-11-24(15-19)31-21(3)17-23(22(31)4)18-28-26-13-5-6-14-27(26)29(33)32(30(28)34)25-12-8-10-20(2)16-25/h5-18H,1-4H3
InChIKeyLAYHFUFVOMNLJX-UHFFFAOYSA-N
XLogP6.44
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
CID 2456646
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 2570121
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3786922
2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
CID 3499444
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-1-(3-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126002572
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124650319
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 7971937
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6182388
(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205177
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126069065
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3121516
(5E)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50874287

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione (CID 4966812) is 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione is Cc1cccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C)c4)c3C)c3ccccc3C2=O)c1.
What is the InChIKey of 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is LAYHFUFVOMNLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2/c1-19-9-7-11-24(15-19)31-21(3)17-23(22(31)4)18-28-26-13-5-6-14-27(26)29(33)32(30(28)34)25-12-8-10-20(2)16-25/h5-18H,1-4H3.
What are the key properties of 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione?
4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 446.55 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 4966812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).