diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

C23H33N3O6 — CID 67238212

IUPACdiethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H33N3O6/c1-8-30-19(27)16-11-10-15-12-17(20(28)31-9-2)26(18(15)25-16)14-23(6,7)13-24-21(29)32-22(3,4)5/h10-12H,8-9,13-14H2,1-7H3,(H,24,29)
InChIKeySOUCWPWLTZSDMI-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.94
Rot. Bonds8

About diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (PubChem CID 67238212) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
PubChem CID67238212
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Namediethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H33N3O6/c1-8-30-19(27)16-11-10-15-12-17(20(28)31-9-2)26(18(15)25-16)14-23(6,7)13-24-21(29)32-22(3,4)5/h10-12H,8-9,13-14H2,1-7H3,(H,24,29)
InChIKeySOUCWPWLTZSDMI-UHFFFAOYSA-N
XLogP3.94
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (CID 67238212) is diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CNC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The InChIKey is SOUCWPWLTZSDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-8-30-19(27)16-11-10-15-12-17(20(28)31-9-2)26(18(15)25-16)14-23(6,7)13-24-21(29)32-22(3,4)5/h10-12H,8-9,13-14H2,1-7H3,(H,24,29).
What are the key properties of diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate has a molecular weight of 447.53 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 67238212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).