ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate

C14H17ClN2O2 — CID 59754792

IUPACethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C14H17ClN2O2/c1-4-19-13(18)14(2,3)8-9-7-11-10(16-9)5-6-12(15)17-11/h5-7,16H,4,8H2,1-3H3
InChIKeyXKVXGINFAOYDKT-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.35
Rot. Bonds4

About ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate

ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate (PubChem CID 59754792) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate
PubChem CID59754792
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Nameethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1cc2nc(Cl)ccc2[nH]1
InChIInChI=1S/C14H17ClN2O2/c1-4-19-13(18)14(2,3)8-9-7-11-10(16-9)5-6-12(15)17-11/h5-7,16H,4,8H2,1-3H3
InChIKeyXKVXGINFAOYDKT-UHFFFAOYSA-N
XLogP3.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate 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 ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate (CID 59754792) is ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1cc2nc(Cl)ccc2[nH]1.
What is the InChIKey of ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate?
The InChIKey is XKVXGINFAOYDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-4-19-13(18)14(2,3)8-9-7-11-10(16-9)5-6-12(15)17-11/h5-7,16H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate?
ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate has a molecular weight of 280.76 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-1H-pyrrolo[3,2-b]pyridin-2-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 59754792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).