ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C18H22N4O3 — CID 138624621

IUPACethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1
InChIInChI=1S/C18H22N4O3/c1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21)/t12-/m1/s1
InChIKeyHUGXVWKWSBSSJC-GFCCVEGCSA-N
MW342.40 g/mol
LogP2.33
Rot. Bonds5

About ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138624621) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138624621
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1
InChIInChI=1S/C18H22N4O3/c1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21)/t12-/m1/s1
InChIKeyHUGXVWKWSBSSJC-GFCCVEGCSA-N
XLogP2.33
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138624621) is ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1.
What is the InChIKey of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HUGXVWKWSBSSJC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21)/t12-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138624621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).