1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone

C20H18BrFN2O3 — CID 58374301

IUPAC1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone
SMILESC=COCCOCC(=O)c1ccc2[nH]ncc2c1Cc1ccc(Br)cc1F
InChIInChI=1S/C20H18BrFN2O3/c1-2-26-7-8-27-12-20(25)15-5-6-19-17(11-23-24-19)16(15)9-13-3-4-14(21)10-18(13)22/h2-6,10-11H,1,7-9,12H2,(H,23,24)
InChIKeyRRGPMNUQIDUUDP-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.41
Rot. Bonds9

About 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone

1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone (PubChem CID 58374301) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone
PubChem CID58374301
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC Name1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone
SMILESC=COCCOCC(=O)c1ccc2[nH]ncc2c1Cc1ccc(Br)cc1F
InChIInChI=1S/C20H18BrFN2O3/c1-2-26-7-8-27-12-20(25)15-5-6-19-17(11-23-24-19)16(15)9-13-3-4-14(21)10-18(13)22/h2-6,10-11H,1,7-9,12H2,(H,23,24)
InChIKeyRRGPMNUQIDUUDP-UHFFFAOYSA-N
XLogP4.41
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone
CID 152916690
2-(2-ethenoxyethoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]-2-(2-hydroxyethoxy)ethanone
CID 161448703
1-[4-[(2-fluoro-4-methylsulfanylphenyl)methyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(2-hydroxyethoxy)ethanone
CID 58374289
5-[2-(2-ethenoxyethoxy)acetyl]-6-[(2-fluoro-4-iodophenyl)methyl]-2,3-dihydroisoindol-1-one
CID 58277509
4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-5-(2-propoxyacetyl)-1-(pyrazin-2-ylmethyl)pyridin-2-one
CID 58360852
5-[2-(3-aminopropoxy)acetyl]-4-[(4-bromo-2-fluorophenyl)methyl]-3-fluoro-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 58360778
4-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-fluoro-5-(2-methoxyacetyl)pyridin-2-one
CID 58360770
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
CID 90436030
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
1-[5-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-1,2,3-benzothiadiazol-6-yl]-2-(1,3-dihydroxypropan-2-yloxy)ethanone
CID 148820622
1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyridin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
CID 58324526

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone?
The IUPAC name of 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone (CID 58374301) is 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone?
The canonical SMILES for 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone is C=COCCOCC(=O)c1ccc2[nH]ncc2c1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone?
The InChIKey is RRGPMNUQIDUUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-2-26-7-8-27-12-20(25)15-5-6-19-17(11-23-24-19)16(15)9-13-3-4-14(21)10-18(13)22/h2-6,10-11H,1,7-9,12H2,(H,23,24).
What are the key properties of 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone?
1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone has a molecular weight of 433.28 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-2-fluorophenyl)methyl]-1H-indazol-5-yl]-2-(2-ethenoxyethoxy)ethanone is sourced from PubChem (CID 58374301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).