ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate

C13H16N2O2 — CID 58803600

IUPACethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate
SMILESCCOC(=O)CCCn1ccc2cccnc21
InChIInChI=1S/C13H16N2O2/c1-2-17-12(16)6-4-9-15-10-7-11-5-3-8-14-13(11)15/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyZGFUKWDHWYPNCV-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.38
Rot. Bonds5

About ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate

ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate (PubChem CID 58803600) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate
PubChem CID58803600
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate
SMILESCCOC(=O)CCCn1ccc2cccnc21
InChIInChI=1S/C13H16N2O2/c1-2-17-12(16)6-4-9-15-10-7-11-5-3-8-14-13(11)15/h3,5,7-8,10H,2,4,6,9H2,1H3
InChIKeyZGFUKWDHWYPNCV-UHFFFAOYSA-N
XLogP2.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate?
The IUPAC name of ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate (CID 58803600) is ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate.
What is the SMILES notation for ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate?
The canonical SMILES for ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate is CCOC(=O)CCCn1ccc2cccnc21.
What is the InChIKey of ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate?
The InChIKey is ZGFUKWDHWYPNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-17-12(16)6-4-9-15-10-7-11-5-3-8-14-13(11)15/h3,5,7-8,10H,2,4,6,9H2,1H3.
What are the key properties of ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate?
ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate has a molecular weight of 232.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrrolo[2,3-b]pyridin-1-ylbutanoate is sourced from PubChem (CID 58803600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).