ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate

C13H12N2O2 — CID 170471391

IUPACethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc2cc[nH]c2c1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)5-3-4-10-8-12-11(15-9-10)6-7-14-12/h6-9,14H,2,5H2,1H3
InChIKeyZFAJOLKXBSFDPA-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.87
Rot. Bonds2

About ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate

ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate (PubChem CID 170471391) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
PubChem CID170471391
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cnc2cc[nH]c2c1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)5-3-4-10-8-12-11(15-9-10)6-7-14-12/h6-9,14H,2,5H2,1H3
InChIKeyZFAJOLKXBSFDPA-UHFFFAOYSA-N
XLogP1.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
CID 170471411
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(1H-indazol-6-yl)but-3-ynoate
CID 170471395
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
ethyl 4-(1H-indazol-5-yl)but-3-ynoate
CID 170471387
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethane;6-methyl-1H-pyrrolo[3,2-b]pyridine;propane
CID 142447462
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate (CID 170471391) is ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate is CCOC(=O)CC#Cc1cnc2cc[nH]c2c1.
What is the InChIKey of ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate?
The InChIKey is ZFAJOLKXBSFDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-17-13(16)5-3-4-10-8-12-11(15-9-10)6-7-14-12/h6-9,14H,2,5H2,1H3.
What are the key properties of ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate?
ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate has a molecular weight of 228.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate is sourced from PubChem (CID 170471391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).