ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate

C12H12ClN3O3 — CID 87785070

IUPACethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)10(14)11(17)7-3-6-4-9(13)15-5-8(6)16-7/h3-5,10,16H,2,14H2,1H3
InChIKeyIKBYCHZYAVVQPU-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.29
Rot. Bonds4

About ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate

ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate (PubChem CID 87785070) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate
PubChem CID87785070
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Nameethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)10(14)11(17)7-3-6-4-9(13)15-5-8(6)16-7/h3-5,10,16H,2,14H2,1H3
InChIKeyIKBYCHZYAVVQPU-UHFFFAOYSA-N
XLogP1.29
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 59753673
5-chloro-N-(2-oxopropyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-fluoro-4-methylbenzene;3-methylbutan-2-one;3-methylhexane;propan-2-one
CID 142971385
ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 59753750
5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl 4-phenylbutanoate
CID 142971269
5-chloro-N-[2-(2-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 11404727
oxolan-2-ylmethyl 5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166334911
5-chloro-N-[(2S)-1-[ethyl(methyl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 76852794
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate
CID 58629287
5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 175877635
5-chloro-N-[1-(dimethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 72979930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate (CID 87785070) is ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate is CCOC(=O)C(N)C(=O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate?
The InChIKey is IKBYCHZYAVVQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-19-12(18)10(14)11(17)7-3-6-4-9(13)15-5-8(6)16-7/h3-5,10,16H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate?
ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate has a molecular weight of 281.70 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate is sourced from PubChem (CID 87785070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).