diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

C18H25N3O4 — CID 67237221

IUPACdiethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CN)c2n1
InChIInChI=1S/C18H25N3O4/c1-5-24-16(22)13-8-7-12-9-14(17(23)25-6-2)21(15(12)20-13)11-18(3,4)10-19/h7-9H,5-6,10-11,19H2,1-4H3
InChIKeySOBSYXDIRRHPDB-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.37
Rot. Bonds7

About diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (PubChem CID 67237221) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
PubChem CID67237221
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namediethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CN)c2n1
InChIInChI=1S/C18H25N3O4/c1-5-24-16(22)13-8-7-12-9-14(17(23)25-6-2)21(15(12)20-13)11-18(3,4)10-19/h7-9H,5-6,10-11,19H2,1-4H3
InChIKeySOBSYXDIRRHPDB-UHFFFAOYSA-N
XLogP2.37
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (CID 67237221) is diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CN)c2n1.
What is the InChIKey of diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The InChIKey is SOBSYXDIRRHPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-5-24-16(22)13-8-7-12-9-14(17(23)25-6-2)21(15(12)20-13)11-18(3,4)10-19/h7-9H,5-6,10-11,19H2,1-4H3.
What are the key properties of diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 67237221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).