2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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

C74H85Cl3N8O9 — CID 158399201

About 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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 158399201) has the molecular formula C74H85Cl3N8O9 and a molecular weight of 1336.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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: 158399201
• Molecular Formula: C74H85Cl3N8O9
• Molecular Weight: 1336.90 g/mol
• Exact Mass: 1334.55
• IUPAC Name: 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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.[C-]#[N+]CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21.[C-]#[N+]CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)OC)c(C)nc21
• InChI: InChI=1S/C26H30ClN3O3.C25H28ClN3O3.C23H27ClN2O3/c1-15-17(3)30(14-13-28-7)24-20(15)22(18-9-11-19(27)12-10-18)21(16(2)29-24)23(25(31)32-8)33-26(4,5)6;1-14-16(3)29(13-12-27-7)23-19(14)21(17-8-10-18(26)11-9-17)20(15(2)28-23)22(24(30)31)32-25(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/h9-12,23H,13-14H2,1-6,8H3;8-11,22H,12-13H2,1-6H3,(H,30,31);8-11,20H,1-7H3,(H,25,26)
• InChIKey: GXWXDRJHYSZPNY-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 190.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.90
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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 158399201) is 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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.[C-]#[N+]CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21.[C-]#[N+]CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)OC)c(C)nc21.

What is the InChIKey of 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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 GXWXDRJHYSZPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3.C25H28ClN3O3.C23H27ClN2O3/c1-15-17(3)30(14-13-28-7)24-20(15)22(18-9-11-19(27)12-10-18)21(16(2)29-24)23(25(31)32-8)33-26(4,5)6;1-14-16(3)29(13-12-27-7)23-19(14)21(17-8-10-18(26)11-9-17)20(15(2)28-23)22(24(30)31)32-25(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/h9-12,23H,13-14H2,1-6,8H3;8-11,22H,12-13H2,1-6H3,(H,30,31);8-11,20H,1-7H3,(H,25,26).

What are the key properties of 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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 1336.90 g/mol, XLogP of 18.21, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-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 158399201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).