3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione

C22H16N4O4 — CID 5327697

IUPAC3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(C)c4cccc([N+](=O)[O-])c34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C22H16N4O4/c1-24-10-13(12-6-3-4-7-15(12)24)19-20(22(28)23-21(19)27)14-11-25(2)16-8-5-9-17(18(14)16)26(29)30/h3-11H,1-2H3,(H,23,27,28)
InChIKeyLNSJKQOQRBZRIO-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.15
Rot. Bonds3

About 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione

3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione (PubChem CID 5327697) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione
PubChem CID5327697
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(C)c4cccc([N+](=O)[O-])c34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C22H16N4O4/c1-24-10-13(12-6-3-4-7-15(12)24)19-20(22(28)23-21(19)27)14-11-25(2)16-8-5-9-17(18(14)16)26(29)30/h3-11H,1-2H3,(H,23,27,28)
InChIKeyLNSJKQOQRBZRIO-UHFFFAOYSA-N
XLogP3.15
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione (CID 5327697) is 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3cn(C)c4cccc([N+](=O)[O-])c34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione?
The InChIKey is LNSJKQOQRBZRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-24-10-13(12-6-3-4-7-15(12)24)19-20(22(28)23-21(19)27)14-11-25(2)16-8-5-9-17(18(14)16)26(29)30/h3-11H,1-2H3,(H,23,27,28).
What are the key properties of 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione?
3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione has a molecular weight of 400.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-(1-methyl-4-nitroindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 5327697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).