5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate

C58H49F3N6O6S2 — CID 155368963

IUPAC5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccc(C)cc5)c4cc23)cc1F.Cc1ccc(S(=O)(=O)n2ncc3cc4c(cc(C(C)C)n4-c4ccc(F)cc4)cc32)cc1
InChIInChI=1S/C33H27F2N3O4S.C25H22FN3O2S/c1-19(2)32-31(21-7-14-26(28(35)15-21)33(39)42-4)27-17-29-22(16-30(27)37(32)24-10-8-23(34)9-11-24)18-36-38(29)43(40,41)25-12-5-20(3)6-13-25;1-16(2)23-12-18-13-25-19(14-24(18)28(23)21-8-6-20(26)7-9-21)15-27-29(25)32(30,31)22-10-4-17(3)5-11-22/h5-19H,1-4H3;4-16H,1-3H3
InChIKeyCKURKHZPDBKKQD-UHFFFAOYSA-N
MW1047.19 g/mol
LogP13.17
Rot. Bonds10

About 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate

5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155368963) has the molecular formula C58H49F3N6O6S2 and a molecular weight of 1047.19 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155368963
Molecular FormulaC58H49F3N6O6S2
Molecular Weight1047.19 g/mol
Exact Mass1046.31
IUPAC Name5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccc(C)cc5)c4cc23)cc1F.Cc1ccc(S(=O)(=O)n2ncc3cc4c(cc(C(C)C)n4-c4ccc(F)cc4)cc32)cc1
InChIInChI=1S/C33H27F2N3O4S.C25H22FN3O2S/c1-19(2)32-31(21-7-14-26(28(35)15-21)33(39)42-4)27-17-29-22(16-30(27)37(32)24-10-8-23(34)9-11-24)18-36-38(29)43(40,41)25-12-5-20(3)6-13-25;1-16(2)23-12-18-13-25-19(14-24(18)28(23)21-8-6-20(26)7-9-21)15-27-29(25)32(30,31)22-10-4-17(3)5-11-22/h5-19H,1-4H3;4-16H,1-3H3
InChIKeyCKURKHZPDBKKQD-UHFFFAOYSA-N
XLogP13.17
TPSA140.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.19
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155368963) is 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccc(C)cc5)c4cc23)cc1F.Cc1ccc(S(=O)(=O)n2ncc3cc4c(cc(C(C)C)n4-c4ccc(F)cc4)cc32)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is CKURKHZPDBKKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O4S.C25H22FN3O2S/c1-19(2)32-31(21-7-14-26(28(35)15-21)33(39)42-4)27-17-29-22(16-30(27)37(32)24-10-8-23(34)9-11-24)18-36-38(29)43(40,41)25-12-5-20(3)6-13-25;1-16(2)23-12-18-13-25-19(14-24(18)28(23)21-8-6-20(26)7-9-21)15-27-29(25)32(30,31)22-10-4-17(3)5-11-22/h5-19H,1-4H3;4-16H,1-3H3.
What are the key properties of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate?
5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 1047.19 g/mol, XLogP of 13.17, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole;methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155368963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).