diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

C21H28ClN3O6 — CID 130357548

About diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (PubChem CID 130357548) has the molecular formula C21H28ClN3O6 and a molecular weight of 453.92 g/mol. Its IUPAC name is diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
• PubChem CID: 130357548
• Molecular Formula: C21H28ClN3O6
• Molecular Weight: 453.92 g/mol
• Exact Mass: 453.17
• IUPAC Name: diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
• SMILES: CCOC(=O)c1ccc2c(Cl)c(C(=O)OCC)n([C@H](C)CNC(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C21H28ClN3O6/c1-7-29-18(26)14-10-9-13-15(22)16(19(27)30-8-2)25(17(13)24-14)12(3)11-23-20(28)31-21(4,5)6/h9-10,12H,7-8,11H2,1-6H3,(H,23,28)/t12-/m1/s1
• InChIKey: DIFGMFTWBCFYDJ-GFCCVEGCSA-N
• XLogP: 4.13
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.92
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?

The IUPAC name of diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (CID 130357548) is diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.

What is the SMILES notation for diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?

The canonical SMILES for diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is CCOC(=O)c1ccc2c(Cl)c(C(=O)OCC)n([C@H](C)CNC(=O)OC(C)(C)C)c2n1.

What is the InChIKey of diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?

The InChIKey is DIFGMFTWBCFYDJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H28ClN3O6/c1-7-29-18(26)14-10-9-13-15(22)16(19(27)30-8-2)25(17(13)24-14)12(3)11-23-20(28)31-21(4,5)6/h9-10,12H,7-8,11H2,1-6H3,(H,23,28)/t12-/m1/s1.

What are the key properties of diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?

diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate has a molecular weight of 453.92 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-chloro-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 130357548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).