(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid

C85H71F3N8O12 — CID 161317286

About (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid

(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid (PubChem CID 161317286) has the molecular formula C85H71F3N8O12 and a molecular weight of 1453.54 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid
• PubChem CID: 161317286
• Molecular Formula: C85H71F3N8O12
• Molecular Weight: 1453.54 g/mol
• Exact Mass: 1452.51
• IUPAC Name: (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid
• SMILES: CC(C)c1c(-c2cc(C(=O)O)c3cc[nH]c3c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2cc(C(=O)O)ccn2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
• InChI: InChI=1S/C32H29FN2O8.C28H22FN3O2.C25H20FN3O2/c1-15(2)25-24(22-11-18-13-34-14-19(18)12-23(22)35(25)21-9-7-20(33)8-10-21)16-3-5-17(6-4-16)31(41)43-32-28(38)26(36)27(37)29(42-32)30(39)40;1-15(2)27-26(16-9-22(28(33)34)21-7-8-31-24(21)11-16)23-10-17-13-30-14-18(17)12-25(23)32(27)20-5-3-19(29)4-6-20;1-14(2)24-23(21-10-15(25(30)31)7-8-28-21)20-9-16-12-27-13-17(16)11-22(20)29(24)19-5-3-18(26)4-6-19/h3-12,14-15,26-29,32,36-38H,13H2,1-2H3,(H,39,40);3-12,14-15,31H,13H2,1-2H3,(H,33,34);3-11,13-14H,12H2,1-2H3,(H,30,31)/t26-,27-,28+,29-,32?;;/m0../s1
• InChIKey: VJQYRELEEPIYTH-SNLXJJALSA-N
• XLogP: 15.80
• TPSA: 288.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1453.54
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid (CID 161317286) is (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid is CC(C)c1c(-c2cc(C(=O)O)c3cc[nH]c3c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2cc(C(=O)O)ccn2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.

What is the InChIKey of (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid?

The InChIKey is VJQYRELEEPIYTH-SNLXJJALSA-N. The full InChI is InChI=1S/C32H29FN2O8.C28H22FN3O2.C25H20FN3O2/c1-15(2)25-24(22-11-18-13-34-14-19(18)12-23(22)35(25)21-9-7-20(33)8-10-21)16-3-5-17(6-4-16)31(41)43-32-28(38)26(36)27(37)29(42-32)30(39)40;1-15(2)27-26(16-9-22(28(33)34)21-7-8-31-24(21)11-16)23-10-17-13-30-14-18(17)12-25(23)32(27)20-5-3-19(29)4-6-20;1-14(2)24-23(21-10-15(25(30)31)7-8-28-21)20-9-16-12-27-13-17(16)11-22(20)29(24)19-5-3-18(26)4-6-19/h3-12,14-15,26-29,32,36-38H,13H2,1-2H3,(H,39,40);3-12,14-15,31H,13H2,1-2H3,(H,33,34);3-11,13-14H,12H2,1-2H3,(H,30,31)/t26-,27-,28+,29-,32?;;/m0../s1.

What are the key properties of (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid?

(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid has a molecular weight of 1453.54 g/mol, XLogP of 15.80, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 161317286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).