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

C33H30FN3O6S — CID 146486231

IUPACmethyl 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
SMILESCOC(=O)C12CC(c3c(C4(O)CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2
InChIInChI=1S/C33H30FN3O6S/c1-42-30(38)32-18-31(19-32,20-32)28-25-16-26-21(17-35-37(26)44(40,41)24-5-3-2-4-6-24)15-27(25)36(23-9-7-22(34)8-10-23)29(28)33(39)11-13-43-14-12-33/h2-10,15-17,39H,11-14,18-20H2,1H3
InChIKeyLPTVSRRNUQDOSB-UHFFFAOYSA-N
MW615.68 g/mol
LogP4.95
Rot. Bonds6

About 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

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 (PubChem CID 146486231) has the molecular formula C33H30FN3O6S and a molecular weight of 615.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID146486231
Molecular FormulaC33H30FN3O6S
Molecular Weight615.68 g/mol
Exact Mass615.18
IUPAC Namemethyl 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
SMILESCOC(=O)C12CC(c3c(C4(O)CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2
InChIInChI=1S/C33H30FN3O6S/c1-42-30(38)32-18-31(19-32,20-32)28-25-16-26-21(17-35-37(26)44(40,41)24-5-3-2-4-6-24)15-27(25)36(23-9-7-22(34)8-10-23)29(28)33(39)11-13-43-14-12-33/h2-10,15-17,39H,11-14,18-20H2,1H3
InChIKeyLPTVSRRNUQDOSB-UHFFFAOYSA-N
XLogP4.95
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CC(c3c(C4(O)CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2.
What is the InChIKey of 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?
The InChIKey is LPTVSRRNUQDOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O6S/c1-42-30(38)32-18-31(19-32,20-32)28-25-16-26-21(17-35-37(26)44(40,41)24-5-3-2-4-6-24)15-27(25)36(23-9-7-22(34)8-10-23)29(28)33(39)11-13-43-14-12-33/h2-10,15-17,39H,11-14,18-20H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 615.68 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146486231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).