(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate

C105H100BrF3N8O26 — CID 158541837

About (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate

(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate (PubChem CID 158541837) has the molecular formula C105H100BrF3N8O26 and a molecular weight of 2026.88 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
• PubChem CID: 158541837
• Molecular Formula: C105H100BrF3N8O26
• Molecular Weight: 2026.88 g/mol
• Exact Mass: 2024.59
• IUPAC Name: (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)nc4cc23)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4cc23)cc1
• InChI: InChI=1S/2C33H30FN3O9.C28H23FN2O3.C11H17BrO5/c34-20-5-7-21(8-6-20)37-24-13-19-15-36(31-29(40)27(38)28(39)30(46-31)33(43)44)35-23(19)14-22(24)25(26(37)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;34-20-5-7-21(8-6-20)36-24-13-19-15-35-37(31-29(40)27(38)28(39)30(46-31)33(43)44)23(19)14-22(24)25(26(36)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;1-5-6(2)9(11(14)15-4)17-10(12)8(5)16-7(3)13/h2*1-8,13-15,17,27-31,38-40H,9-12H2,(H,41,42)(H,43,44);1-8,13-14,16,18H,9-12,15H2,(H,32,33);5-6,8-10H,1-4H3/t2*27-,28-,29+,30-,31?;;5-,6-,8+,9-,10-/m00.0/s1
• InChIKey: HOPPLUBEXXLGRQ-NNQHOIBESA-N
• XLogP: 14.33
• TPSA: 478.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2026.88
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate?

The IUPAC name of (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate (CID 158541837) is (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate.

What is the SMILES notation for (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate?

The canonical SMILES for (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate is COC(=O)[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)nc4cc23)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4cc23)cc1.

What is the InChIKey of (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate?

The InChIKey is HOPPLUBEXXLGRQ-NNQHOIBESA-N. The full InChI is InChI=1S/2C33H30FN3O9.C28H23FN2O3.C11H17BrO5/c34-20-5-7-21(8-6-20)37-24-13-19-15-36(31-29(40)27(38)28(39)30(46-31)33(43)44)35-23(19)14-22(24)25(26(37)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;34-20-5-7-21(8-6-20)36-24-13-19-15-35-37(31-29(40)27(38)28(39)30(46-31)33(43)44)23(19)14-22(24)25(26(36)17-9-11-45-12-10-17)16-1-3-18(4-2-16)32(41)42;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;1-5-6(2)9(11(14)15-4)17-10(12)8(5)16-7(3)13/h2*1-8,13-15,17,27-31,38-40H,9-12H2,(H,41,42)(H,43,44);1-8,13-14,16,18H,9-12,15H2,(H,32,33);5-6,8-10H,1-4H3/t2*27-,28-,29+,30-,31?;;5-,6-,8+,9-,10-/m00.0/s1.

What are the key properties of (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate?

(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate has a molecular weight of 2026.88 g/mol, XLogP of 14.33, 18 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;methyl (2S,3S,4S,5R,6R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 158541837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).