(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one

C30H18Br4N4O4+2 — CID 153424370

IUPAC(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one
SMILESC[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4cc(Br)cc(Br)c4N3C(=O)c3cc[n+](C)cc3)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIInChI=1S/C30H18Br4N4O4/c1-35-7-3-15(4-8-35)29(41)37-23-19(11-17(31)13-21(23)33)27(39)25(37)26-28(40)20-12-18(32)14-22(34)24(20)38(26)30(42)16-5-9-36(2)10-6-16/h3-14H,1-2H3/q+2/b26-25+
InChIKeyVRXWGAXQLYSMQF-OCEACIFDSA-N
MW818.11 g/mol
LogP5.98
Rot. Bonds2

About (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one

(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one (PubChem CID 153424370) has the molecular formula C30H18Br4N4O4+2 and a molecular weight of 818.11 g/mol. Its IUPAC name is (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one.

Molecular Properties

Compound Name(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one
PubChem CID153424370
Molecular FormulaC30H18Br4N4O4+2
Molecular Weight818.11 g/mol
Exact Mass813.81
IUPAC Name(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one
SMILESC[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4cc(Br)cc(Br)c4N3C(=O)c3cc[n+](C)cc3)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIInChI=1S/C30H18Br4N4O4/c1-35-7-3-15(4-8-35)29(41)37-23-19(11-17(31)13-21(23)33)27(39)25(37)26-28(40)20-12-18(32)14-22(34)24(20)38(26)30(42)16-5-9-36(2)10-6-16/h3-14H,1-2H3/q+2/b26-25+
InChIKeyVRXWGAXQLYSMQF-OCEACIFDSA-N
XLogP5.98
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.11
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one?
The IUPAC name of (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one (CID 153424370) is (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one.
What is the SMILES notation for (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one?
The canonical SMILES for (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one is C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4cc(Br)cc(Br)c4N3C(=O)c3cc[n+](C)cc3)C(=O)c3cc(Br)cc(Br)c32)cc1.
What is the InChIKey of (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one?
The InChIKey is VRXWGAXQLYSMQF-OCEACIFDSA-N. The full InChI is InChI=1S/C30H18Br4N4O4/c1-35-7-3-15(4-8-35)29(41)37-23-19(11-17(31)13-21(23)33)27(39)25(37)26-28(40)20-12-18(32)14-22(34)24(20)38(26)30(42)16-5-9-36(2)10-6-16/h3-14H,1-2H3/q+2/b26-25+.
What are the key properties of (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one?
(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one has a molecular weight of 818.11 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-4-carbonyl)indol-3-one is sourced from PubChem (CID 153424370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).