ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate

C20H28ClN3O5 — CID 87797333

About ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 87797333) has the molecular formula C20H28ClN3O5 and a molecular weight of 425.91 g/mol. Its IUPAC name is ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 87797333
• Molecular Formula: C20H28ClN3O5
• Molecular Weight: 425.91 g/mol
• Exact Mass: 425.17
• IUPAC Name: ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(OCC)c(Cl)nc2n1C(C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28ClN3O5/c1-7-27-15-10-13-9-14(18(25)28-8-2)24(17(13)23-16(15)21)12(3)11-22-19(26)29-20(4,5)6/h9-10,12H,7-8,11H2,1-6H3,(H,22,26)
• InChIKey: ATQQAUVVIRTMQZ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.91
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 87797333) is ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(OCC)c(Cl)nc2n1C(C)CNC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is ATQQAUVVIRTMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O5/c1-7-27-15-10-13-9-14(18(25)28-8-2)24(17(13)23-16(15)21)12(3)11-22-19(26)29-20(4,5)6/h9-10,12H,7-8,11H2,1-6H3,(H,22,26).

What are the key properties of ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate?

ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 425.91 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 87797333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).