methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate

C13H16N2O3 — CID 66416051

IUPACmethyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(CO)c2cccnc21
InChIInChI=1S/C13H16N2O3/c1-18-12(17)5-3-7-15-8-10(9-16)11-4-2-6-14-13(11)15/h2,4,6,8,16H,3,5,7,9H2,1H3
InChIKeyDEGKWDWGQUSPBF-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.48
Rot. Bonds5

About methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate

methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate (PubChem CID 66416051) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate
PubChem CID66416051
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(CO)c2cccnc21
InChIInChI=1S/C13H16N2O3/c1-18-12(17)5-3-7-15-8-10(9-16)11-4-2-6-14-13(11)15/h2,4,6,8,16H,3,5,7,9H2,1H3
InChIKeyDEGKWDWGQUSPBF-UHFFFAOYSA-N
XLogP1.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate?
The IUPAC name of methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate (CID 66416051) is methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate is COC(=O)CCCn1cc(CO)c2cccnc21.
What is the InChIKey of methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate?
The InChIKey is DEGKWDWGQUSPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-12(17)5-3-7-15-8-10(9-16)11-4-2-6-14-13(11)15/h2,4,6,8,16H,3,5,7,9H2,1H3.
What are the key properties of methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate?
methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate has a molecular weight of 248.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate is sourced from PubChem (CID 66416051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).