3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide

C23H18BrFN4O3 — CID 175096939

IUPAC3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide
SMILESCOc1ccc(F)c(-c2ccc3c(NC(=O)c4cccc(C(Br)C(N)=O)c4)n[nH]c3c2)c1
InChIInChI=1S/C23H18BrFN4O3/c1-32-15-6-8-18(25)17(11-15)12-5-7-16-19(10-12)28-29-22(16)27-23(31)14-4-2-3-13(9-14)20(24)21(26)30/h2-11,20H,1H3,(H2,26,30)(H2,27,28,29,31)
InChIKeyLSAFHSJXKYZQLB-UHFFFAOYSA-N
MW497.32 g/mol
LogP4.55
Rot. Bonds6

About 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide

3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide (PubChem CID 175096939) has the molecular formula C23H18BrFN4O3 and a molecular weight of 497.32 g/mol. Its IUPAC name is 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound Name3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide
PubChem CID175096939
Molecular FormulaC23H18BrFN4O3
Molecular Weight497.32 g/mol
Exact Mass496.05
IUPAC Name3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide
SMILESCOc1ccc(F)c(-c2ccc3c(NC(=O)c4cccc(C(Br)C(N)=O)c4)n[nH]c3c2)c1
InChIInChI=1S/C23H18BrFN4O3/c1-32-15-6-8-18(25)17(11-15)12-5-7-16-19(10-12)28-29-22(16)27-23(31)14-4-2-3-13(9-14)20(24)21(26)30/h2-11,20H,1H3,(H2,26,30)(H2,27,28,29,31)
InChIKeyLSAFHSJXKYZQLB-UHFFFAOYSA-N
XLogP4.55
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-1-chloro-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 175103815
N-[6-(2,5-dimethoxyphenyl)-1H-indazol-3-yl]-3-fluorobenzamide
CID 69064975
N-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-2,4-difluorobenzamide
CID 69060405
N-[6-(2-fluorophenyl)-1H-indazol-3-yl]-2-(3-methoxyphenyl)acetamide
CID 69061853
N-[6-(3-acetylphenyl)-1H-indazol-3-yl]-2,4-dimethoxybenzamide
CID 69060568
N-[6-(3-fluorophenyl)-1H-indazol-3-yl]-2,4-dimethoxybenzamide
CID 69063264
2,4-difluoro-N-[6-(3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 69065723
N-[6-(3-acetylphenyl)-1H-indazol-3-yl]-3-fluorobenzamide
CID 69067364
N-[6-(3-acetylphenyl)-1H-indazol-3-yl]-2,6-difluorobenzamide
CID 69061980
N-[6-(2,6-dimethylphenyl)-1H-indazol-3-yl]benzamide
CID 69059504
[2-[[6-(2,5-difluorophenyl)-1H-indazol-3-yl]amino]-2-oxoethyl] acetate
CID 69064232
1-[6-(4-methoxyphenyl)-1H-indazol-3-yl]-3-propan-2-ylurea
CID 69070012

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide?
The IUPAC name of 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide (CID 175096939) is 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide.
What is the SMILES notation for 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide?
The canonical SMILES for 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide is COc1ccc(F)c(-c2ccc3c(NC(=O)c4cccc(C(Br)C(N)=O)c4)n[nH]c3c2)c1.
What is the InChIKey of 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide?
The InChIKey is LSAFHSJXKYZQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O3/c1-32-15-6-8-18(25)17(11-15)12-5-7-16-19(10-12)28-29-22(16)27-23(31)14-4-2-3-13(9-14)20(24)21(26)30/h2-11,20H,1H3,(H2,26,30)(H2,27,28,29,31).
What are the key properties of 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide?
3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide has a molecular weight of 497.32 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-bromo-2-oxoethyl)-N-[6-(2-fluoro-5-methoxyphenyl)-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 175096939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).