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

C12H14N2O4 — CID 171866265

IUPACethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1c[nH]c2ncccc12
InChIInChI=1S/C12H14N2O4/c1-2-18-12(17)10(16)9(15)8-6-14-11-7(8)4-3-5-13-11/h3-6,9-10,15-16H,2H2,1H3,(H,13,14)
InChIKeyREAVXAACHOTOLZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.52
Rot. Bonds4

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

ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (PubChem CID 171866265) 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-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
PubChem CID171866265
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1c[nH]c2ncccc12
InChIInChI=1S/C12H14N2O4/c1-2-18-12(17)10(16)9(15)8-6-14-11-7(8)4-3-5-13-11/h3-6,9-10,15-16H,2H2,1H3,(H,13,14)
InChIKeyREAVXAACHOTOLZ-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 2,3-dihydroxy-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoate
CID 171866282
(1R)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-amine
CID 131140420
tert-butyl N-[2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]carbamate
CID 170832279
ethyl N-(1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 141399754
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2,4-triol
CID 171872464
1-amino-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-ol
CID 55271278
ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 98119872
N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propan-1-amine
CID 115704290
ethyl 2,3-dihydroxy-3-(4-methyl-1H-indol-3-yl)propanoate
CID 171867517
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylic acid
CID 171866199
4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one
CID 11594145

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (CID 171866265) is ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is CCOC(=O)C(O)C(O)c1c[nH]c2ncccc12.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The InChIKey is REAVXAACHOTOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-12(17)10(16)9(15)8-6-14-11-7(8)4-3-5-13-11/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-3-yl)propanoate?
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-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-3-yl)propanoate is sourced from PubChem (CID 171866265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).