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

C10H11N3O2 — CID 70702083

IUPAC2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILES[NH3+]C(Cc1c[nH]c2ncccc12)C(=O)[O-]
InChIInChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)
InChIKeySNLOIIPRZGMRAB-UHFFFAOYSA-N
MW205.22 g/mol
LogP-1.53
Rot. Bonds3

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

2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (PubChem CID 70702083) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
PubChem CID70702083
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
SMILES[NH3+]C(Cc1c[nH]c2ncccc12)C(=O)[O-]
InChIInChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)
InChIKeySNLOIIPRZGMRAB-UHFFFAOYSA-N
XLogP-1.53
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-Azatryptophan
CID 5354789
7-Aza-L-tryptophan
CID 7000165
Methyl 2-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-9-yl}acetate
CID 46225270
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
1H-pyrrolo(2,3-b)pyridine-3-acetic acid
CID 25067324
SARS-CoV-2 nsp3-IN-1
CID 164887592
US9796708, Example 703
CID 90420865
methyl 2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetate
CID 67218699
Methyl 5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 44436423
3-[2-(4-methyl-2-phenylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 176106778
2-{[(tert-butoxy)carbonyl]amino}-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
CID 14775702
Alfa-oxo-1H-pyrrolo-[2,3B]pyridine-3-acetic acid monopotassium salt
CID 23721194

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The IUPAC name of 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate (CID 70702083) is 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate.
What is the SMILES notation for 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The canonical SMILES for 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is [NH3+]C(Cc1c[nH]c2ncccc12)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
The InChIKey is SNLOIIPRZGMRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15).
What are the key properties of 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate?
2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate has a molecular weight of 205.22 g/mol, XLogP of -1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate is sourced from PubChem (CID 70702083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).