ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate

C13H16N2O4 — CID 171897537

IUPACethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C13H16N2O4/c1-2-19-11(17)6-10(16)12(18)9-5-8-3-4-14-13(8)15-7-9/h3-5,7,10,12,16,18H,2,6H2,1H3,(H,14,15)
InChIKeyAHFCFCAJSONMHK-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.91
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate

ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate (PubChem CID 171897537) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate
PubChem CID171897537
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C13H16N2O4/c1-2-19-11(17)6-10(16)12(18)9-5-8-3-4-14-13(8)15-7-9/h3-5,7,10,12,16,18H,2,6H2,1H3,(H,14,15)
InChIKeyAHFCFCAJSONMHK-UHFFFAOYSA-N
XLogP0.91
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate
CID 171866256
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
1-(1H-pyrrolo[2,3-b]pyridin-5-yl)propan-1-amine
CID 55294161
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
ethyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897191
ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
CID 175662950
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
cis-ethyl (1R,2S)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclopropane-1-carboxylate
CID 129394247
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595
ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate
CID 171898147
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate (CID 171897537) is ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate is CCOC(=O)CC(O)C(O)c1cnc2[nH]ccc2c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate?
The InChIKey is AHFCFCAJSONMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-19-11(17)6-10(16)12(18)9-5-8-3-4-14-13(8)15-7-9/h3-5,7,10,12,16,18H,2,6H2,1H3,(H,14,15).
What are the key properties of ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate?
ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate has a molecular weight of 264.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate is sourced from PubChem (CID 171897537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).