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

C34H28FN3O6S — CID 155285105

IUPACmethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3(O)CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C34H28FN3O6S/c1-43-33(39)23-9-7-22(8-10-23)31-28-20-29-24(21-36-38(29)45(41,42)27-5-3-2-4-6-27)19-30(28)37(26-13-11-25(35)12-14-26)32(31)34(40)15-17-44-18-16-34/h2-14,19-21,40H,15-18H2,1H3
InChIKeyJJHFUNNYZGSEFB-UHFFFAOYSA-N
MW625.68 g/mol
LogP5.81
Rot. Bonds6

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

methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155285105) has the molecular formula C34H28FN3O6S and a molecular weight of 625.68 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155285105
Molecular FormulaC34H28FN3O6S
Molecular Weight625.68 g/mol
Exact Mass625.17
IUPAC Namemethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C3(O)CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1
InChIInChI=1S/C34H28FN3O6S/c1-43-33(39)23-9-7-22(8-10-23)31-28-20-29-24(21-36-38(29)45(41,42)27-5-3-2-4-6-27)19-30(28)37(26-13-11-25(35)12-14-26)32(31)34(40)15-17-44-18-16-34/h2-14,19-21,40H,15-18H2,1H3
InChIKeyJJHFUNNYZGSEFB-UHFFFAOYSA-N
XLogP5.81
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 146486231
[5-(3,4-Difluorophenyl)-7-(4-methoxycarbonylcyclohexyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl] benzoate
CID 146522221
Methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[2.2.0]hexane-2-carboxylate
CID 146522231
Methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 146522319
Ethyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155284957
4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxypropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284964
4-[5-(4-Fluorophenyl)-2-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155284993
Methyl 4-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indol-3-yl]benzoate
CID 155285009
4-[1-(2,2-Dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285011
Methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285012
4-[1-(2,2-Dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285016
Methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285024

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155285105) is methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(C3(O)CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc23)cc1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is JJHFUNNYZGSEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O6S/c1-43-33(39)23-9-7-22(8-10-23)31-28-20-29-24(21-36-38(29)45(41,42)27-5-3-2-4-6-27)19-30(28)37(26-13-11-25(35)12-14-26)32(31)34(40)15-17-44-18-16-34/h2-14,19-21,40H,15-18H2,1H3.
What are the key properties of methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 625.68 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(4-hydroxyoxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155285105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).