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

C12H14N2O4 — CID 171866256

IUPACethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C12H14N2O4/c1-2-18-12(17)10(16)9(15)8-5-7-3-4-13-11(7)14-6-8/h3-6,9-10,15-16H,2H2,1H3,(H,13,14)
InChIKeyPWRNQCKXVVXULP-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.52
Rot. Bonds4

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

ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate (PubChem CID 171866256) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate
PubChem CID171866256
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C12H14N2O4/c1-2-18-12(17)10(16)9(15)8-5-7-3-4-13-11(7)14-6-8/h3-6,9-10,15-16H,2H2,1H3,(H,13,14)
InChIKeyPWRNQCKXVVXULP-UHFFFAOYSA-N
XLogP0.52
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)butanoate
CID 171897537
1-(1H-pyrrolo[2,3-b]pyridin-5-yl)propan-1-amine
CID 55294161
ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576
ethyl 2,3-dihydroxy-3-(2-methoxypyrimidin-5-yl)propanoate
CID 171865797
ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
CID 175662950
ethyl 2,3-dihydroxy-3-(1H-indazol-5-yl)propanoate
CID 171866255
methyl 2-amino-5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171866731
cis-ethyl (1R,2S)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclopropane-1-carboxylate
CID 129394247
ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171866757
3-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanenitrile
CID 55273343
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate (CID 171866256) is ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate is CCOC(=O)C(O)C(O)c1cnc2[nH]ccc2c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate?
The InChIKey is PWRNQCKXVVXULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-12(17)10(16)9(15)8-5-7-3-4-13-11(7)14-6-8/h3-6,9-10,15-16H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate?
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate has a molecular weight of 250.25 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate is sourced from PubChem (CID 171866256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).