2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone
C132H154Cl4F2N12O10S2 — CID 159539886
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone
SMILESCC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2cccc(C(=O)N3CCCCC3)c2C1.CC(C)(CCc1ccc(Cl)c(CO)c1)N1Cc2cccc(F)c2C1.CC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2ccc(S(C)(=O)=O)cc2C1.CC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2cccc(F)c2C1.CC(C)(CCc1ccc2[nH]ncc2c1)N1Cc2cccc(C(=O)N3CCCCC3)c2C1.COc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1Cl
InChIInChI=1S/C26H32N4O.C26H28N4O.C21H26ClNO3S.C20H23ClFNO.C20H24ClNO3S.C19H21ClFNO/c2*1-26(2,12-11-19-9-10-24-21(15-19)16-27-28-24)30-17-20-7-6-8-22(23(20)18-30)25(31)29-13-4-3-5-14-29;1-21(2,10-9-15-5-8-19(22)20(11-15)26-3)23-13-16-6-7-18(27(4,24)25)12-17(16)14-23;1-20(2,9-8-14-6-7-18(21)16(10-14)13-24)23-11-15-4-3-5-19(22)17(15)12-23;1-20(2,9-8-14-4-7-19(23)18(21)10-14)22-12-15-5-6-17(26(3,24)25)11-16(15)13-22;1-19(2,9-8-13-6-7-18(23)16(20)10-13)22-11-14-4-3-5-17(21)15(14)12-22/h6-10,15-16H,3-5,11-14,17-18H2,1-2H3,(H,27,28);6-10,15-16H,3-5,13-14,17-18H2,1-2H3,(H,27,28);5-8,11-12H,9-10,13-14H2,1-4H3;3-7,10,24H,8-9,11-13H2,1-2H3;4-7,10-11,23H,8-9,12-13H2,1-3H3;3-7,10,23H,8-9,11-12H2,1-2H3
InChIKeyMEBGYIILSKSEIA-UHFFFAOYSA-N
MW2312.70 g/mol
LogP27.52
Rot. Bonds27
About 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone
2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone (PubChem CID 159539886) has the molecular formula C132H154Cl4F2N12O10S2 and a molecular weight of 2312.70 g/mol. Its IUPAC name is 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone |
|---|---|
| PubChem CID | 159539886 |
| Molecular Formula | C132H154Cl4F2N12O10S2 |
| Molecular Weight | 2312.70 g/mol |
| Exact Mass | 2309.01 |
| IUPAC Name | 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone |
| SMILES | CC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2cccc(C(=O)N3CCCCC3)c2C1.CC(C)(CCc1ccc(Cl)c(CO)c1)N1Cc2cccc(F)c2C1.CC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2ccc(S(C)(=O)=O)cc2C1.CC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2cccc(F)c2C1.CC(C)(CCc1ccc2[nH]ncc2c1)N1Cc2cccc(C(=O)N3CCCCC3)c2C1.COc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1Cl |
| InChI | InChI=1S/C26H32N4O.C26H28N4O.C21H26ClNO3S.C20H23ClFNO.C20H24ClNO3S.C19H21ClFNO/c2*1-26(2,12-11-19-9-10-24-21(15-19)16-27-28-24)30-17-20-7-6-8-22(23(20)18-30)25(31)29-13-4-3-5-14-29;1-21(2,10-9-15-5-8-19(22)20(11-15)26-3)23-13-16-6-7-18(27(4,24)25)12-17(16)14-23;1-20(2,9-8-14-6-7-18(21)16(10-14)13-24)23-11-15-4-3-5-19(22)17(15)12-23;1-20(2,9-8-14-4-7-19(23)18(21)10-14)22-12-15-5-6-17(26(3,24)25)11-16(15)13-22;1-19(2,9-8-13-6-7-18(23)16(20)10-13)22-11-14-4-3-5-17(21)15(14)12-22/h6-10,15-16H,3-5,11-14,17-18H2,1-2H3,(H,27,28);6-10,15-16H,3-5,13-14,17-18H2,1-2H3,(H,27,28);5-8,11-12H,9-10,13-14H2,1-4H3;3-7,10,24H,8-9,11-13H2,1-2H3;4-7,10-11,23H,8-9,12-13H2,1-3H3;3-7,10,23H,8-9,11-12H2,1-2H3 |
| InChIKey | MEBGYIILSKSEIA-UHFFFAOYSA-N |
| XLogP | 27.52 |
| TPSA | 255.62 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2312.70 |
| LogP ≤ 5 | 27.52 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone (CID 159539886) is 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone is CC(C)(C#Cc1ccc2[nH]ncc2c1)N1Cc2cccc(C(=O)N3CCCCC3)c2C1.CC(C)(CCc1ccc(Cl)c(CO)c1)N1Cc2cccc(F)c2C1.CC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2ccc(S(C)(=O)=O)cc2C1.CC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2cccc(F)c2C1.CC(C)(CCc1ccc2[nH]ncc2c1)N1Cc2cccc(C(=O)N3CCCCC3)c2C1.COc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1Cl.
What is the InChIKey of 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is MEBGYIILSKSEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O.C26H28N4O.C21H26ClNO3S.C20H23ClFNO.C20H24ClNO3S.C19H21ClFNO/c2*1-26(2,12-11-19-9-10-24-21(15-19)16-27-28-24)30-17-20-7-6-8-22(23(20)18-30)25(31)29-13-4-3-5-14-29;1-21(2,10-9-15-5-8-19(22)20(11-15)26-3)23-13-16-6-7-18(27(4,24)25)12-17(16)14-23;1-20(2,9-8-14-6-7-18(21)16(10-14)13-24)23-11-15-4-3-5-19(22)17(15)12-23;1-20(2,9-8-14-4-7-19(23)18(21)10-14)22-12-15-5-6-17(26(3,24)25)11-16(15)13-22;1-19(2,9-8-13-6-7-18(23)16(20)10-13)22-11-14-4-3-5-17(21)15(14)12-22/h6-10,15-16H,3-5,11-14,17-18H2,1-2H3,(H,27,28);6-10,15-16H,3-5,13-14,17-18H2,1-2H3,(H,27,28);5-8,11-12H,9-10,13-14H2,1-4H3;3-7,10,24H,8-9,11-13H2,1-2H3;4-7,10-11,23H,8-9,12-13H2,1-3H3;3-7,10,23H,8-9,11-12H2,1-2H3.
What are the key properties of 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone?
2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 2312.70 g/mol, XLogP of 27.52, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;[2-chloro-5-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenyl]methanol;2-[4-(4-chloro-3-methoxyphenyl)-2-methylbutan-2-yl]-5-methylsulfonyl-1,3-dihydroisoindole;2-chloro-4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]phenol;[2-[4-(1H-indazol-5-yl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone;[2-[4-(1H-indazol-5-yl)-2-methylbut-3-yn-2-yl]-1,3-dihydroisoindol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 159539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159539886 — identifiers, structure, computed properties (public domain)
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