7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

C24H26FN3O3S — CID 146486297

IUPAC7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C24H26FN3O3S/c1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16/h3-6,13-16H,2,7-12H2,1H3,(H,26,27)
InChIKeyKKZCHHMHFZFYTG-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.52
Rot. Bonds6

About 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (PubChem CID 146486297) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
PubChem CID146486297
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C24H26FN3O3S/c1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16/h3-6,13-16H,2,7-12H2,1H3,(H,26,27)
InChIKeyKKZCHHMHFZFYTG-UHFFFAOYSA-N
XLogP4.52
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide
CID 158011293
5-(4-fluorophenyl)-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
CID 155318031
5-(4-fluorophenyl)-7-[1-(methylsulfonylmethyl)pyrazol-4-yl]-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
CID 155318082
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid
CID 155285168
3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxamide
CID 146486267
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-pyridin-2-one
CID 155318059
(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 168754446
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-1-carboxylic acid
CID 168755013
bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)
CID 160800671
benzyl 4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate;5-(4-fluorophenyl)-7-(2-methylsulfonylethyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone;2-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]-1,2-thiazolidine 1,1-dioxide
CID 157361247
5-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzonitrile;4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylbenzenesulfonamide
CID 158826841
1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
CID 166963119

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (CID 146486297) is 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is CCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The InChIKey is KKZCHHMHFZFYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16/h3-6,13-16H,2,7-12H2,1H3,(H,26,27).
What are the key properties of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole has a molecular weight of 455.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 146486297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).