2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid
C82H67F7N6O6 — CID 159513220
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3
InChIInChI=1S/C28H25FN2O2.C27H20F4N2O2.C27H22F2N2O2/c1-16(2)28-27(23-10-18(11-26(32)33)5-4-17(23)3)24-12-19-14-30-15-20(19)13-25(24)31(28)22-8-6-21(29)7-9-22;1-14(2)25-24(15-3-8-22(27(29,30)31)20(9-15)26(34)35)21-10-16-12-32-13-17(16)11-23(21)33(25)19-6-4-18(28)5-7-19;1-14(2)26-25(16-8-15(3)24(27(32)33)22(29)10-16)21-9-17-12-30-13-18(17)11-23(21)31(26)20-6-4-19(28)5-7-20/h4-10,12-13,15-16H,11,14H2,1-3H3,(H,32,33);3-11,13-14H,12H2,1-2H3,(H,34,35);4-11,13-14H,12H2,1-3H3,(H,32,33)
InChIKeyMAWCFYMPQOXFMY-UHFFFAOYSA-N
MW1365.46 g/mol
LogP20.28
Rot. Bonds13
About 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid
2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 159513220) has the molecular formula C82H67F7N6O6 and a molecular weight of 1365.46 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid.
Molecular Properties
| Compound Name | 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid |
|---|---|
| PubChem CID | 159513220 |
| Molecular Formula | C82H67F7N6O6 |
| Molecular Weight | 1365.46 g/mol |
| Exact Mass | 1364.50 |
| IUPAC Name | 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid |
| SMILES | CC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3 |
| InChI | InChI=1S/C28H25FN2O2.C27H20F4N2O2.C27H22F2N2O2/c1-16(2)28-27(23-10-18(11-26(32)33)5-4-17(23)3)24-12-19-14-30-15-20(19)13-25(24)31(28)22-8-6-21(29)7-9-22;1-14(2)25-24(15-3-8-22(27(29,30)31)20(9-15)26(34)35)21-10-16-12-32-13-17(16)11-23(21)33(25)19-6-4-18(28)5-7-19;1-14(2)26-25(16-8-15(3)24(27(32)33)22(29)10-16)21-9-17-12-30-13-18(17)11-23(21)31(26)20-6-4-19(28)5-7-20/h4-10,12-13,15-16H,11,14H2,1-3H3,(H,32,33);3-11,13-14H,12H2,1-2H3,(H,34,35);4-11,13-14H,12H2,1-3H3,(H,32,33) |
| InChIKey | MAWCFYMPQOXFMY-UHFFFAOYSA-N |
| XLogP | 20.28 |
| TPSA | 163.77 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1365.46 |
| LogP ≤ 5 | 20.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid (CID 159513220) is 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid is CC(C)c1c(-c2ccc(C(F)(F)F)c(C(=O)O)c2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.Cc1cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc(F)c1C(=O)O.Cc1ccc(CC(=O)O)cc1-c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3c(cc12)CN=C3.
What is the InChIKey of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is MAWCFYMPQOXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2.C27H20F4N2O2.C27H22F2N2O2/c1-16(2)28-27(23-10-18(11-26(32)33)5-4-17(23)3)24-12-19-14-30-15-20(19)13-25(24)31(28)22-8-6-21(29)7-9-22;1-14(2)25-24(15-3-8-22(27(29,30)31)20(9-15)26(34)35)21-10-16-12-32-13-17(16)11-23(21)33(25)19-6-4-18(28)5-7-19;1-14(2)26-25(16-8-15(3)24(27(32)33)22(29)10-16)21-9-17-12-30-13-18(17)11-23(21)31(26)20-6-4-19(28)5-7-20/h4-10,12-13,15-16H,11,14H2,1-3H3,(H,32,33);3-11,13-14H,12H2,1-2H3,(H,34,35);4-11,13-14H,12H2,1-3H3,(H,32,33).
What are the key properties of 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid?
2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 1365.46 g/mol, XLogP of 20.28, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-6-methylbenzoic acid;2-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-4-methylphenyl]acetic acid;5-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159513220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159513220 — identifiers, structure, computed properties (public domain)
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