3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

C29H32FN3O4S — CID 146486199

IUPAC3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCCS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(CC(C)(C)C=O)c3cc12
InChIInChI=1S/C29H32FN3O4S/c1-4-38(35,36)14-11-24-25-16-26-21(17-31-32(26)18-29(2,3)19-34)15-27(25)33(23-7-5-22(30)6-8-23)28(24)20-9-12-37-13-10-20/h5-8,11,14-17,19-20H,4,9-10,12-13,18H2,1-3H3/b14-11+
InChIKeyWJDWYJULSRNRNH-SDNWHVSQSA-N
MW537.66 g/mol
LogP5.64
Rot. Bonds8

About 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal

3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (PubChem CID 146486199) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
PubChem CID146486199
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal
SMILESCCS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(CC(C)(C)C=O)c3cc12
InChIInChI=1S/C29H32FN3O4S/c1-4-38(35,36)14-11-24-25-16-26-21(17-31-32(26)18-29(2,3)19-34)15-27(25)33(23-7-5-22(30)6-8-23)28(24)20-9-12-37-13-10-20/h5-8,11,14-17,19-20H,4,9-10,12-13,18H2,1-3H3/b14-11+
InChIKeyWJDWYJULSRNRNH-SDNWHVSQSA-N
XLogP5.64
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal (CID 146486199) is 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is CCS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(CC(C)(C)C=O)c3cc12.
What is the InChIKey of 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
The InChIKey is WJDWYJULSRNRNH-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-4-38(35,36)14-11-24-25-16-26-21(17-31-32(26)18-29(2,3)19-34)15-27(25)33(23-7-5-22(30)6-8-23)28(24)20-9-12-37-13-10-20/h5-8,11,14-17,19-20H,4,9-10,12-13,18H2,1-3H3/b14-11+.
What are the key properties of 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal?
3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal has a molecular weight of 537.66 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 146486199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).