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

C31H30ClN3O5 — CID 71576118

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

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 (PubChem CID 71576118) has the molecular formula C31H30ClN3O5 and a molecular weight of 560.05 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.

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
• PubChem CID: 71576118
• Molecular Formula: C31H30ClN3O5
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.19
• 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
• SMILES: Cc1nc2c(c(C)c(C)n2CN2C(=O)c3ccccc3C2=O)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H30ClN3O5/c1-16-18(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/h7-14,26H,15H2,1-6H3,(H,38,39)
• InChIKey: OEAUHFNJCIYUQS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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?

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 (CID 71576118) 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.

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?

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 is 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?

The InChIKey is OEAUHFNJCIYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O5/c1-16-18(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/h7-14,26H,15H2,1-6H3,(H,38,39).

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?

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 has a molecular weight of 560.05 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 71576118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).