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

C12H13N3O4 — CID 98119872

IUPACethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1c[nH]c2ncccc12)[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-2-19-12(16)10(15(17)18)6-8-7-14-11-9(8)4-3-5-13-11/h3-5,7,10H,2,6H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyCJIAGIZSWBOUQY-SNVBAGLBSA-N
MW263.25 g/mol
LogP1.31
Rot. Bonds5

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

ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (PubChem CID 98119872) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
PubChem CID98119872
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nameethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1c[nH]c2ncccc12)[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-2-19-12(16)10(15(17)18)6-8-7-14-11-9(8)4-3-5-13-11/h3-5,7,10H,2,6H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyCJIAGIZSWBOUQY-SNVBAGLBSA-N
XLogP1.31
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 90752337
ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135395667
ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate
CID 176628872
propan-2-yl (2R)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135396257
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 171866265
ethyl 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
CID 10967802
2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-ol
CID 66932650
(2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-ol
CID 135394624
ethyl N-(1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 141399754
2,2,2-trifluoroethyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 175969583
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
N-(1-aminohexan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide;hydrochloride
CID 119666826

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The IUPAC name of ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (CID 98119872) is ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is CCOC(=O)[C@@H](Cc1c[nH]c2ncccc12)[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The InChIKey is CJIAGIZSWBOUQY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-19-12(16)10(15(17)18)6-8-7-14-11-9(8)4-3-5-13-11/h3-5,7,10H,2,6H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate has a molecular weight of 263.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is sourced from PubChem (CID 98119872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).