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

C29H15Br4N4O4+ — CID 153424369

IUPAC(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one
SMILESC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C29H15Br4N4O4/c1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20/h2-13H,1H3/q+1/b25-24+
InChIKeyDBSFMGXVYMVBNP-OCOZRVBESA-N
MW803.08 g/mol
LogP6.55
Rot. Bonds2

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

(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one (PubChem CID 153424369) has the molecular formula C29H15Br4N4O4+ and a molecular weight of 803.08 g/mol. Its IUPAC name is (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one.

Molecular Properties

Compound Name(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one
PubChem CID153424369
Molecular FormulaC29H15Br4N4O4+
Molecular Weight803.08 g/mol
Exact Mass798.78
IUPAC Name(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one
SMILESC[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C29H15Br4N4O4/c1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20/h2-13H,1H3/q+1/b25-24+
InChIKeyDBSFMGXVYMVBNP-OCOZRVBESA-N
XLogP6.55
TPSA91.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one?
The IUPAC name of (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one (CID 153424369) is (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one.
What is the SMILES notation for (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one?
The canonical SMILES for (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one is C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.
What is the InChIKey of (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one?
The InChIKey is DBSFMGXVYMVBNP-OCOZRVBESA-N. The full InChI is InChI=1S/C29H15Br4N4O4/c1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20/h2-13H,1H3/q+1/b25-24+.
What are the key properties of (2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one?
(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one has a molecular weight of 803.08 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one is sourced from PubChem (CID 153424369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).