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

C29H32FN3O4S — CID 146486364

IUPAC1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCCS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12
InChIInChI=1S/C29H32FN3O4S/c1-5-38(35,36)15-12-23-24-17-25-20(18-31-33(25)28(34)29(2,3)4)16-26(24)32(22-8-6-21(30)7-9-22)27(23)19-10-13-37-14-11-19/h6-9,12,15-19H,5,10-11,13-14H2,1-4H3/b15-12+
InChIKeyCSRGGDRQKFGHSP-NTCAYCPXSA-N
MW537.66 g/mol
LogP6.11
Rot. Bonds5

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

1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 146486364) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID146486364
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCCS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12
InChIInChI=1S/C29H32FN3O4S/c1-5-38(35,36)15-12-23-24-17-25-20(18-31-33(25)28(34)29(2,3)4)16-26(24)32(22-8-6-21(30)7-9-22)27(23)19-10-13-37-14-11-19/h6-9,12,15-19H,5,10-11,13-14H2,1-4H3/b15-12+
InChIKeyCSRGGDRQKFGHSP-NTCAYCPXSA-N
XLogP6.11
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one (CID 146486364) is 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is CCS(=O)(=O)/C=C/c1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc12.
What is the InChIKey of 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CSRGGDRQKFGHSP-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-5-38(35,36)15-12-23-24-17-25-20(18-31-33(25)28(34)29(2,3)4)16-26(24)32(22-8-6-21(30)7-9-22)27(23)19-10-13-37-14-11-19/h6-9,12,15-19H,5,10-11,13-14H2,1-4H3/b15-12+.
What are the key properties of 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one?
1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 537.66 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(E)-2-ethylsulfonylethenyl]-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146486364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).