1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C99H116Cl4N10O9 — CID 158418218

About 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158418218) has the molecular formula C99H116Cl4N10O9 and a molecular weight of 1731.89 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 158418218
• Molecular Formula: C99H116Cl4N10O9
• Molecular Weight: 1731.89 g/mol
• Exact Mass: 1728.77
• IUPAC Name: 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)C(OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CCO)c1-c1ccc(Cl)cc1.[C-]#[N+]CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(C)=O)c(C)nc21.[C-]#[N+]Cn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(C)=O)c(C)nc21
• InChI: InChI=1S/C26H30ClN3O2.C25H28ClN3O2.C25H31ClN2O3.C23H27ClN2O2/c1-15-17(3)30(14-13-28-8)25-21(15)23(19-9-11-20(27)12-10-19)22(16(2)29-25)24(18(4)31)32-26(5,6)7;1-14-16(3)29(13-27-8)24-20(14)22(18-9-11-19(26)12-10-18)21(15(2)28-24)23(17(4)30)31-25(5,6)7;1-14-16(3)28(12-13-29)24-20(14)22(18-8-10-19(26)11-9-18)21(15(2)27-24)23(17(4)30)31-25(5,6)7;1-12-13(2)25-22-18(12)20(16-8-10-17(24)11-9-16)19(14(3)26-22)21(15(4)27)28-23(5,6)7/h9-12,24H,13-14H2,1-7H3;9-12,23H,13H2,1-7H3;8-11,23,29H,12-13H2,1-7H3;8-11,21H,1-7H3,(H,25,26)
• InChIKey: HADZFCLLGZFTBH-UHFFFAOYSA-N
• XLogP: 25.22
• TPSA: 216.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.89
LogP ≤ 5	25.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158418218) is 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)C(OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.CC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2CCO)c1-c1ccc(Cl)cc1.[C-]#[N+]CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(C)=O)c(C)nc21.[C-]#[N+]Cn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(C)=O)c(C)nc21.

What is the InChIKey of 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is HADZFCLLGZFTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2.C25H28ClN3O2.C25H31ClN2O3.C23H27ClN2O2/c1-15-17(3)30(14-13-28-8)25-21(15)23(19-9-11-20(27)12-10-19)22(16(2)29-25)24(18(4)31)32-26(5,6)7;1-14-16(3)29(13-27-8)24-20(14)22(18-9-11-19(26)12-10-18)21(15(2)28-24)23(17(4)30)31-25(5,6)7;1-14-16(3)28(12-13-29)24-20(14)22(18-8-10-19(26)11-9-18)21(15(2)27-24)23(17(4)30)31-25(5,6)7;1-12-13(2)25-22-18(12)20(16-8-10-17(24)11-9-16)19(14(3)26-22)21(15(4)27)28-23(5,6)7/h9-12,24H,13-14H2,1-7H3;9-12,23H,13H2,1-7H3;8-11,23,29H,12-13H2,1-7H3;8-11,21H,1-7H3,(H,25,26).

What are the key properties of 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 1731.89 g/mol, XLogP of 25.22, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(2-isocyanoethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-1-(isocyanomethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158418218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).