5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide

C18H13BrF3N3O2 — CID 73346761

IUPAC5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C
InChIInChI=1S/C18H13BrF3N3O2/c1-8(23-24-18(27)11-5-9(19)3-4-15(11)26)13-6-10-14(25(13)2)7-12(20)17(22)16(10)21/h3-7,26H,1-2H3,(H,24,27)
InChIKeyNDFLJHPVBZAPPR-UHFFFAOYSA-N
MW440.22 g/mol
LogP4.22
Rot. Bonds3

About 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide

5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide (PubChem CID 73346761) has the molecular formula C18H13BrF3N3O2 and a molecular weight of 440.22 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide
PubChem CID73346761
Molecular FormulaC18H13BrF3N3O2
Molecular Weight440.22 g/mol
Exact Mass439.01
IUPAC Name5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C
InChIInChI=1S/C18H13BrF3N3O2/c1-8(23-24-18(27)11-5-9(19)3-4-15(11)26)13-6-10-14(25(13)2)7-12(20)17(22)16(10)21/h3-7,26H,1-2H3,(H,24,27)
InChIKeyNDFLJHPVBZAPPR-UHFFFAOYSA-N
XLogP4.22
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N'-[(E)-(1-methyl-1H-indol-3-yl)methylidene]benzohydrazide
CID 9563241
5-Bromo-2-hydroxy-N'-[(E)-(6-methylpyridin-2-YL)methylidene]benzohydrazide
CID 9611081
5-bromo-N-[1-(5-bromo-1-methylindol-2-yl)propylideneamino]-2-hydroxybenzamide
CID 73345229
5-bromo-N-[1-(5,6-difluoro-1-methylindol-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 73345233
5-bromo-2-hydroxy-4-methoxy-N-[1-(1-methylindol-2-yl)ethylideneamino]benzamide
CID 73346760
5-bromo-N-[1-(5-fluoro-1-methylindol-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 73348269
5-bromo-2-hydroxy-N-[1-(1-methylbenzimidazol-2-yl)ethylideneamino]benzamide
CID 73349842
5-bromo-2-hydroxy-N-[1-(5-methoxy-1-methylindol-2-yl)ethylideneamino]benzamide
CID 73349843
2-hydroxy-5-iodo-N-[1-(1-methylindol-2-yl)ethylideneamino]benzamide
CID 73351354
5-bromo-N-[1-(5-chloro-1-methylindol-2-yl)ethylideneamino]-2-hydroxybenzamide
CID 73351355
5-bromo-2-hydroxy-N-[1-(1-methylindol-2-yl)propylideneamino]benzamide
CID 73352812
5-bromo-2-hydroxy-N-[1-(1-methylindol-2-yl)ethylideneamino]benzamide
CID 73352814

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide (CID 73346761) is 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide is CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C.
What is the InChIKey of 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide?
The InChIKey is NDFLJHPVBZAPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O2/c1-8(23-24-18(27)11-5-9(19)3-4-15(11)26)13-6-10-14(25(13)2)7-12(20)17(22)16(10)21/h3-7,26H,1-2H3,(H,24,27).
What are the key properties of 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide?
5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide has a molecular weight of 440.22 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-[1-(4,5,6-trifluoro-1-methylindol-2-yl)ethylideneamino]benzamide is sourced from PubChem (CID 73346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).