(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione

C23H20N4O4 — CID 44714493

IUPAC(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O
InChIInChI=1S/C23H20N4O4/c1-3-12-25-22(28)20(24-23(25)29)13-19-15(2)26(21-7-5-4-6-18(19)21)14-16-8-10-17(11-9-16)27(30)31/h3-11,13H,1,12,14H2,2H3,(H,24,29)/b20-13+
InChIKeyKVBOCKYOTYONEW-DEDYPNTBSA-N
MW416.44 g/mol
LogP3.98
Rot. Bonds6

About (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione

(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 44714493) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
PubChem CID44714493
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O
InChIInChI=1S/C23H20N4O4/c1-3-12-25-22(28)20(24-23(25)29)13-19-15(2)26(21-7-5-4-6-18(19)21)14-16-8-10-17(11-9-16)27(30)31/h3-11,13H,1,12,14H2,2H3,(H,24,29)/b20-13+
InChIKeyKVBOCKYOTYONEW-DEDYPNTBSA-N
XLogP3.98
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 44714493) is (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is KVBOCKYOTYONEW-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-3-12-25-22(28)20(24-23(25)29)13-19-15(2)26(21-7-5-4-6-18(19)21)14-16-8-10-17(11-9-16)27(30)31/h3-11,13H,1,12,14H2,2H3,(H,24,29)/b20-13+.
What are the key properties of (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 416.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 44714493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).