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

C35H30FN3O5S — CID 155284957

IUPACethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C35H30FN3O5S/c1-2-44-35(40)25-10-8-23(9-11-25)33-30-21-31-26(22-37-39(31)45(41,42)29-6-4-3-5-7-29)20-32(30)38(28-14-12-27(36)13-15-28)34(33)24-16-18-43-19-17-24/h3-15,20-22,24H,2,16-19H2,1H3
InChIKeyZHORAUPRJVPNIW-UHFFFAOYSA-N
MW623.71 g/mol
LogP7.09
Rot. Bonds7

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

ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155284957) has the molecular formula C35H30FN3O5S and a molecular weight of 623.71 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155284957
Molecular FormulaC35H30FN3O5S
Molecular Weight623.71 g/mol
Exact Mass623.19
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C35H30FN3O5S/c1-2-44-35(40)25-10-8-23(9-11-25)33-30-21-31-26(22-37-39(31)45(41,42)29-6-4-3-5-7-29)20-32(30)38(28-14-12-27(36)13-15-28)34(33)24-16-18-43-19-17-24/h3-15,20-22,24H,2,16-19H2,1H3
InChIKeyZHORAUPRJVPNIW-UHFFFAOYSA-N
XLogP7.09
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155284957) is ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is CCOC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is ZHORAUPRJVPNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O5S/c1-2-44-35(40)25-10-8-23(9-11-25)33-30-21-31-26(22-37-39(31)45(41,42)29-6-4-3-5-7-29)20-32(30)38(28-14-12-27(36)13-15-28)34(33)24-16-18-43-19-17-24/h3-15,20-22,24H,2,16-19H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 623.71 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155284957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).