2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C86H89Cl3N8O13 — CID 158206766

About 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158206766) has the molecular formula C86H89Cl3N8O13 and a molecular weight of 1549.06 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158206766
• Molecular Formula: C86H89Cl3N8O13
• Molecular Weight: 1549.06 g/mol
• Exact Mass: 1546.56
• IUPAC Name: 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CN2C(=O)c3ccccc3C2=O)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CN2C(=O)c3ccccc3C2=O)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H32ClN3O5.C31H30ClN3O5.C23H27ClN2O3/c1-17-19(3)35(16-36-29(37)22-10-8-9-11-23(22)30(36)38)28-24(17)26(20-12-14-21(33)15-13-20)25(18(2)34-28)27(31(39)40-7)41-32(4,5)6;1-16-18(3)34(15-35-28(36)21-9-7-8-10-22(21)29(35)37)27-23(16)25(19-11-13-20(32)14-12-19)24(17(2)33-27)26(30(38)39)40-31(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6/h8-15,27H,16H2,1-7H3;7-14,26H,15H2,1-6H3,(H,38,39);8-11,20H,1-7H3,(H,25,26)
• InChIKey: GBOZNESOPQUFJF-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 256.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.06
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158206766) is 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CN2C(=O)c3ccccc3C2=O)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2CN2C(=O)c3ccccc3C2=O)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is GBOZNESOPQUFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O5.C31H30ClN3O5.C23H27ClN2O3/c1-17-19(3)35(16-36-29(37)22-10-8-9-11-23(22)30(36)38)28-24(17)26(20-12-14-21(33)15-13-20)25(18(2)34-28)27(31(39)40-7)41-32(4,5)6;1-16-18(3)34(15-35-28(36)21-9-7-8-10-22(21)29(35)37)27-23(16)25(19-11-13-20(32)14-12-19)24(17(2)33-27)26(30(38)39)40-31(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6/h8-15,27H,16H2,1-7H3;7-14,26H,15H2,1-6H3,(H,38,39);8-11,20H,1-7H3,(H,25,26).

What are the key properties of 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1549.06 g/mol, XLogP of 18.88, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158206766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).