tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate

C21H21Cl3N2O3 — CID 136610569

About tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate

tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate (PubChem CID 136610569) has the molecular formula C21H21Cl3N2O3 and a molecular weight of 455.77 g/mol. Its IUPAC name is tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate
• PubChem CID: 136610569
• Molecular Formula: C21H21Cl3N2O3
• Molecular Weight: 455.77 g/mol
• Exact Mass: 454.06
• IUPAC Name: tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate
• SMILES: Cc1nc2cn(CC(=O)OC(C)(C)C)c(O)c2c(-c2ccc(Cl)cc2Cl)c1CCl
• InChI: InChI=1S/C21H21Cl3N2O3/c1-11-14(8-22)18(13-6-5-12(23)7-15(13)24)19-16(25-11)9-26(20(19)28)10-17(27)29-21(2,3)4/h5-7,9,28H,8,10H2,1-4H3
• InChIKey: YHWQSSHOSPQTOI-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.77
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate (CID 136610569) is tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate is Cc1nc2cn(CC(=O)OC(C)(C)C)c(O)c2c(-c2ccc(Cl)cc2Cl)c1CCl.

What is the InChIKey of tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate?

The InChIKey is YHWQSSHOSPQTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O3/c1-11-14(8-22)18(13-6-5-12(23)7-15(13)24)19-16(25-11)9-26(20(19)28)10-17(27)29-21(2,3)4/h5-7,9,28H,8,10H2,1-4H3.

What are the key properties of tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate?

tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate has a molecular weight of 455.77 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate is sourced from PubChem (CID 136610569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).