3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
C102H83ClF4N10O14S2 — CID 165003617
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OCC(=O)O)ccc1Cl.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2ccccc2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2nccs2)c1
InChIInChI=1S/C28H23FN2O3.2C25H20FN3O3S.C24H20ClFN2O5/c1-16(2)24-25(17-8-10-20(11-9-17)34-19-6-4-3-5-7-19)27(28(32)33)31-26(24)22-14-18(29)15-23-21(22)12-13-30-23;1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19;1-13(2)20-21(14-4-3-5-16(10-14)32-25-28-8-9-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)6-7-27-19;1-11(2)20-21(16-9-13(3-4-17(16)25)33-10-19(29)30)23(24(31)32)28-22(20)15-7-12(26)8-18-14(15)5-6-27-18/h3-16,30-31H,1-2H3,(H,32,33);2*3-13,27,29H,1-2H3,(H,30,31);3-9,11,27-28H,10H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyIPZDZGFAICSKDK-UHFFFAOYSA-N
MW1848.42 g/mol
LogP27.57
Rot. Bonds25
About 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid
3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 165003617) has the molecular formula C102H83ClF4N10O14S2 and a molecular weight of 1848.42 g/mol. Its IUPAC name is 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid |
|---|---|
| PubChem CID | 165003617 |
| Molecular Formula | C102H83ClF4N10O14S2 |
| Molecular Weight | 1848.42 g/mol |
| Exact Mass | 1846.52 |
| IUPAC Name | 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid |
| SMILES | CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OCC(=O)O)ccc1Cl.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2ccccc2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2nccs2)c1 |
| InChI | InChI=1S/C28H23FN2O3.2C25H20FN3O3S.C24H20ClFN2O5/c1-16(2)24-25(17-8-10-20(11-9-17)34-19-6-4-3-5-7-19)27(28(32)33)31-26(24)22-14-18(29)15-23-21(22)12-13-30-23;1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19;1-13(2)20-21(14-4-3-5-16(10-14)32-25-28-8-9-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)6-7-27-19;1-11(2)20-21(16-9-13(3-4-17(16)25)33-10-19(29)30)23(24(31)32)28-22(20)15-7-12(26)8-18-14(15)5-6-27-18/h3-16,30-31H,1-2H3,(H,32,33);2*3-13,27,29H,1-2H3,(H,30,31);3-9,11,27-28H,10H2,1-2H3,(H,29,30)(H,31,32) |
| InChIKey | IPZDZGFAICSKDK-UHFFFAOYSA-N |
| XLogP | 27.57 |
| TPSA | 375.52 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 133 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1848.42 |
| LogP ≤ 5 | 27.57 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid (CID 165003617) is 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cc(OCC(=O)O)ccc1Cl.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2ccccc2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccc(Oc2nccs2)cc1.CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc(Oc2nccs2)c1.
What is the InChIKey of 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is IPZDZGFAICSKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3.2C25H20FN3O3S.C24H20ClFN2O5/c1-16(2)24-25(17-8-10-20(11-9-17)34-19-6-4-3-5-7-19)27(28(32)33)31-26(24)22-14-18(29)15-23-21(22)12-13-30-23;1-13(2)20-21(14-3-5-16(6-4-14)32-25-28-9-10-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)7-8-27-19;1-13(2)20-21(14-4-3-5-16(10-14)32-25-28-8-9-33-25)23(24(30)31)29-22(20)18-11-15(26)12-19-17(18)6-7-27-19;1-11(2)20-21(16-9-13(3-4-17(16)25)33-10-19(29)30)23(24(31)32)28-22(20)15-7-12(26)8-18-14(15)5-6-27-18/h3-16,30-31H,1-2H3,(H,32,33);2*3-13,27,29H,1-2H3,(H,30,31);3-9,11,27-28H,10H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid?
3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 1848.42 g/mol, XLogP of 27.57, 25 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethoxy)-2-chlorophenyl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-3-(4-phenoxyphenyl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid;5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[4-(1,3-thiazol-2-yloxy)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 165003617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 165003617 — identifiers, structure, computed properties (public domain)
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