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

C34H32FN3O6S — CID 146522231

IUPACmethyl 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
SMILESCOC(=O)C1CC2(c3c(C4(O)CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)CCC12
InChIInChI=1S/C34H32FN3O6S/c1-43-32(39)26-19-33(12-11-27(26)33)30-25-18-28-21(20-36-38(28)45(41,42)24-5-3-2-4-6-24)17-29(25)37(23-9-7-22(35)8-10-23)31(30)34(40)13-15-44-16-14-34/h2-10,17-18,20,26-27,40H,11-16,19H2,1H3
InChIKeyNRXXUDOYYBDKHU-UHFFFAOYSA-N
MW629.71 g/mol
LogP5.20
Rot. Bonds6

About 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

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 (PubChem CID 146522231) has the molecular formula C34H32FN3O6S and a molecular weight of 629.71 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]bicyclo[2.2.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 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
PubChem CID146522231
Molecular FormulaC34H32FN3O6S
Molecular Weight629.71 g/mol
Exact Mass629.20
IUPAC Namemethyl 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
SMILESCOC(=O)C1CC2(c3c(C4(O)CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)CCC12
InChIInChI=1S/C34H32FN3O6S/c1-43-32(39)26-19-33(12-11-27(26)33)30-25-18-28-21(20-36-38(28)45(41,42)24-5-3-2-4-6-24)17-29(25)37(23-9-7-22(35)8-10-23)31(30)34(40)13-15-44-16-14-34/h2-10,17-18,20,26-27,40H,11-16,19H2,1H3
InChIKeyNRXXUDOYYBDKHU-UHFFFAOYSA-N
XLogP5.20
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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]bicyclo[2.2.0]hexane-2-carboxylate?
The IUPAC name of 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) is 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.
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]bicyclo[2.2.0]hexane-2-carboxylate?
The canonical SMILES for 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 is COC(=O)C1CC2(c3c(C4(O)CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)CCC12.
What is the InChIKey of 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?
The InChIKey is NRXXUDOYYBDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O6S/c1-43-32(39)26-19-33(12-11-27(26)33)30-25-18-28-21(20-36-38(28)45(41,42)24-5-3-2-4-6-24)17-29(25)37(23-9-7-22(35)8-10-23)31(30)34(40)13-15-44-16-14-34/h2-10,17-18,20,26-27,40H,11-16,19H2,1H3.
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]bicyclo[2.2.0]hexane-2-carboxylate?
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 has a molecular weight of 629.71 g/mol, XLogP of 5.20, 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]bicyclo[2.2.0]hexane-2-carboxylate is sourced from PubChem (CID 146522231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).