methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate

C24H19ClFN3O6S — CID 122458775

IUPACmethyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2Cl)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C24H19ClFN3O6S/c1-34-24(31)22-16-9-8-15(35-13-14-6-4-3-5-7-14)10-20(16)29(27-22)21-12-19(26)17(11-18(21)25)23(30)28-36(2,32)33/h3-12H,13H2,1-2H3,(H,28,30)
InChIKeyKQZMIMPMRAJFQE-UHFFFAOYSA-N
MW531.95 g/mol
LogP3.87
Rot. Bonds7

About methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate

methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate (PubChem CID 122458775) has the molecular formula C24H19ClFN3O6S and a molecular weight of 531.95 g/mol. Its IUPAC name is methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate
PubChem CID122458775
Molecular FormulaC24H19ClFN3O6S
Molecular Weight531.95 g/mol
Exact Mass531.07
IUPAC Namemethyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2Cl)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C24H19ClFN3O6S/c1-34-24(31)22-16-9-8-15(35-13-14-6-4-3-5-7-14)10-20(16)29(27-22)21-12-19(26)17(11-18(21)25)23(30)28-36(2,32)33/h3-12H,13H2,1-2H3,(H,28,30)
InChIKeyKQZMIMPMRAJFQE-UHFFFAOYSA-N
XLogP3.87
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.95
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-2-fluoro-4-[3-(2-methoxyphenyl)indazol-1-yl]-N-methylsulfonylbenzamide
CID 122458685
methyl 1-(1-amino-2-methyl-1-oxopropan-2-yl)-6-phenylmethoxyindazole-3-carboxylate
CID 130229588
4-[(3,4-dichlorophenoxy)methyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 66667669
5-chloro-4-[3-chloro-5-(2-fluoro-3-pyridinyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 122458705
5-chloro-4-[3-chloro-5-(4-chloro-2-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 135357057
5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 135356895
5-chloro-4-[5-chloro-3-(1-methylpyrazol-4-yl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 135356866
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
4-[(3-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 56644738
methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 170640428

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate?
The IUPAC name of methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate (CID 122458775) is methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate is COC(=O)c1nn(-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2Cl)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate?
The InChIKey is KQZMIMPMRAJFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O6S/c1-34-24(31)22-16-9-8-15(35-13-14-6-4-3-5-7-14)10-20(16)29(27-22)21-12-19(26)17(11-18(21)25)23(30)28-36(2,32)33/h3-12H,13H2,1-2H3,(H,28,30).
What are the key properties of methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate?
methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate has a molecular weight of 531.95 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-chloro-5-fluoro-4-(methylsulfonylcarbamoyl)phenyl]-6-phenylmethoxyindazole-3-carboxylate is sourced from PubChem (CID 122458775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).