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

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 Name: 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
• Molecular Formula: C33H30FN3O6S
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.18
• IUPAC Name: 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
• SMILES: COC(=O)C12CC(c3c(C4(O)CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2
• InChI: 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
• InChIKey: LPTVSRRNUQDOSB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 112.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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).