2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;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

C112H131Cl3FN11O9S2 — CID 159011969

About 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;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-[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 159011969) has the molecular formula C112H131Cl3FN11O9S2 and a molecular weight of 1964.84 g/mol. Its IUPAC name is 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;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-[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: 159011969
• Molecular Formula: C112H131Cl3FN11O9S2
• Molecular Weight: 1964.84 g/mol
• Exact Mass: 1961.86
• IUPAC Name: 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;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(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.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(2,9-8-14-4-7-19(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;4-7,10-11,23H,8-9,12-13H2,1-3H3;3-7,10,23H,8-9,11-12H2,1-2H3
• InChIKey: JSPJFXMECHZIQX-UHFFFAOYSA-N
• XLogP: 22.82
• TPSA: 232.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.84
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[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-[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 159011969) is 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol;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-[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-[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(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-[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 JSPJFXMECHZIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O.C26H28N4O.C21H26ClNO3S.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(2,9-8-14-4-7-19(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;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-[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-[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 1964.84 g/mol, XLogP of 22.82, 22 rotatable bonds, 4 hydrogen bond donors, and 16 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-[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 159011969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).