3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C26H21BrF3N3O5 — CID 71734856

IUPAC3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20BrN3O3.C2HF3O2/c1-26-9-4-10-28-12-17(16-11-14(25)7-8-19(16)28)21-22(24(30)27-23(21)29)18-13-31-20-6-3-2-5-15(18)20;3-2(4,5)1(6)7/h2-3,5-8,11-13,26H,4,9-10H2,1H3,(H,27,29,30);(H,6,7)
InChIKeyFZTWOWOJDCIYJX-UHFFFAOYSA-N
MW592.37 g/mol
LogP4.96
Rot. Bonds6

About 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 71734856) has the molecular formula C26H21BrF3N3O5 and a molecular weight of 592.37 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID71734856
Molecular FormulaC26H21BrF3N3O5
Molecular Weight592.37 g/mol
Exact Mass591.06
IUPAC Name3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20BrN3O3.C2HF3O2/c1-26-9-4-10-28-12-17(16-11-14(25)7-8-19(16)28)21-22(24(30)27-23(21)29)18-13-31-20-6-3-2-5-15(18)20;3-2(4,5)1(6)7/h2-3,5-8,11-13,26H,4,9-10H2,1H3,(H,27,29,30);(H,6,7)
InChIKeyFZTWOWOJDCIYJX-UHFFFAOYSA-N
XLogP4.96
TPSA113.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.37
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 71734856) is 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FZTWOWOJDCIYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3.C2HF3O2/c1-26-9-4-10-28-12-17(16-11-14(25)7-8-19(16)28)21-22(24(30)27-23(21)29)18-13-31-20-6-3-2-5-15(18)20;3-2(4,5)1(6)7/h2-3,5-8,11-13,26H,4,9-10H2,1H3,(H,27,29,30);(H,6,7).
What are the key properties of 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 592.37 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-[5-bromo-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71734856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).