3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione

C23H19N3O4 — CID 67566327

IUPAC3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione
SMILESC/C=C(/C1=C(c2cn(C)c3cc([N+](=O)[O-])ccc23)C(=O)NC1=O)c1ccccc1C
InChIInChI=1S/C23H19N3O4/c1-4-15(16-8-6-5-7-13(16)2)20-21(23(28)24-22(20)27)18-12-25(3)19-11-14(26(29)30)9-10-17(18)19/h4-12H,1-3H3,(H,24,27,28)/b15-4+
InChIKeyINLOSHDWVZDWTF-SYZQJQIISA-N
MW401.42 g/mol
LogP3.91
Rot. Bonds4

About 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione

3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione (PubChem CID 67566327) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione
PubChem CID67566327
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione
SMILESC/C=C(/C1=C(c2cn(C)c3cc([N+](=O)[O-])ccc23)C(=O)NC1=O)c1ccccc1C
InChIInChI=1S/C23H19N3O4/c1-4-15(16-8-6-5-7-13(16)2)20-21(23(28)24-22(20)27)18-12-25(3)19-11-14(26(29)30)9-10-17(18)19/h4-12H,1-3H3,(H,24,27,28)/b15-4+
InChIKeyINLOSHDWVZDWTF-SYZQJQIISA-N
XLogP3.91
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione (CID 67566327) is 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione is C/C=C(/C1=C(c2cn(C)c3cc([N+](=O)[O-])ccc23)C(=O)NC1=O)c1ccccc1C.
What is the InChIKey of 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione?
The InChIKey is INLOSHDWVZDWTF-SYZQJQIISA-N. The full InChI is InChI=1S/C23H19N3O4/c1-4-15(16-8-6-5-7-13(16)2)20-21(23(28)24-22(20)27)18-12-25(3)19-11-14(26(29)30)9-10-17(18)19/h4-12H,1-3H3,(H,24,27,28)/b15-4+.
What are the key properties of 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione?
3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione has a molecular weight of 401.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-6-nitroindol-3-yl)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 67566327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).