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

C28H26FN3O3S — CID 166963119

IUPAC1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
SMILESCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(S(=O)(=O)c4ccccc4)c3cc12
InChIInChI=1S/C28H26FN3O3S/c1-2-24-25-17-26-20(18-30-32(26)36(33,34)23-6-4-3-5-7-23)16-27(25)31(22-10-8-21(29)9-11-22)28(24)19-12-14-35-15-13-19/h3-11,16-19H,2,12-15H2,1H3
InChIKeyZPLMTLRIXRUQMA-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.81
Rot. Bonds5

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

1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole (PubChem CID 166963119) has the molecular formula C28H26FN3O3S and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
PubChem CID166963119
Molecular FormulaC28H26FN3O3S
Molecular Weight503.60 g/mol
Exact Mass503.17
IUPAC Name1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole
SMILESCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(S(=O)(=O)c4ccccc4)c3cc12
InChIInChI=1S/C28H26FN3O3S/c1-2-24-25-17-26-20(18-30-32(26)36(33,34)23-6-4-3-5-7-23)16-27(25)31(22-10-8-21(29)9-11-22)28(24)19-12-14-35-15-13-19/h3-11,16-19H,2,12-15H2,1H3
InChIKeyZPLMTLRIXRUQMA-UHFFFAOYSA-N
XLogP5.81
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The IUPAC name of 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole (CID 166963119) is 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole.
What is the SMILES notation for 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The canonical SMILES for 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole is CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(S(=O)(=O)c4ccccc4)c3cc12.
What is the InChIKey of 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
The InChIKey is ZPLMTLRIXRUQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3S/c1-2-24-25-17-26-20(18-30-32(26)36(33,34)23-6-4-3-5-7-23)16-27(25)31(22-10-8-21(29)9-11-22)28(24)19-12-14-35-15-13-19/h3-11,16-19H,2,12-15H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole?
1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole has a molecular weight of 503.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-7-ethyl-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazole is sourced from PubChem (CID 166963119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).