3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione

C22H15FN4O4 — CID 15513677

IUPAC3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(C)c4cccc(F)c34)C(=O)NC2=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H15FN4O4/c1-25-10-14(18-15(23)4-3-5-16(18)25)20-19(21(28)24-22(20)29)13-9-26(2)17-8-11(27(30)31)6-7-12(13)17/h3-10H,1-2H3,(H,24,28,29)
InChIKeyLECJABKVHGIYHA-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.28
Rot. Bonds3

About 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione

3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione (PubChem CID 15513677) has the molecular formula C22H15FN4O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione
PubChem CID15513677
Molecular FormulaC22H15FN4O4
Molecular Weight418.38 g/mol
Exact Mass418.11
IUPAC Name3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3cn(C)c4cccc(F)c34)C(=O)NC2=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H15FN4O4/c1-25-10-14(18-15(23)4-3-5-16(18)25)20-19(21(28)24-22(20)29)13-9-26(2)17-8-11(27(30)31)6-7-12(13)17/h3-10H,1-2H3,(H,24,28,29)
InChIKeyLECJABKVHGIYHA-UHFFFAOYSA-N
XLogP3.28
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.28
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-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione (CID 15513677) is 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3cn(C)c4cccc(F)c34)C(=O)NC2=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione?
The InChIKey is LECJABKVHGIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4/c1-25-10-14(18-15(23)4-3-5-16(18)25)20-19(21(28)24-22(20)29)13-9-26(2)17-8-11(27(30)31)6-7-12(13)17/h3-10H,1-2H3,(H,24,28,29).
What are the key properties of 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione?
3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione has a molecular weight of 418.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1-methylindol-3-yl)-4-(1-methyl-6-nitroindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 15513677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).