ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate

C13H13N3O2 — CID 87413673

IUPACethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate
SMILES[C-]#[N+]c1ccnc2c1ccn2CCC(=O)OCC
InChIInChI=1S/C13H13N3O2/c1-3-18-12(17)6-9-16-8-5-10-11(14-2)4-7-15-13(10)16/h4-5,7-8H,3,6,9H2,1H3
InChIKeyDLNBIVXCIAYPRS-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.54
Rot. Bonds4

About ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate

ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate (PubChem CID 87413673) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate
PubChem CID87413673
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Nameethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate
SMILES[C-]#[N+]c1ccnc2c1ccn2CCC(=O)OCC
InChIInChI=1S/C13H13N3O2/c1-3-18-12(17)6-9-16-8-5-10-11(14-2)4-7-15-13(10)16/h4-5,7-8H,3,6,9H2,1H3
InChIKeyDLNBIVXCIAYPRS-UHFFFAOYSA-N
XLogP2.54
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate (CID 87413673) is ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate is [C-]#[N+]c1ccnc2c1ccn2CCC(=O)OCC.
What is the InChIKey of ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate?
The InChIKey is DLNBIVXCIAYPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-3-18-12(17)6-9-16-8-5-10-11(14-2)4-7-15-13(10)16/h4-5,7-8H,3,6,9H2,1H3.
What are the key properties of ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate?
ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate has a molecular weight of 243.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-isocyanopyrrolo[2,3-b]pyridin-1-yl)propanoate is sourced from PubChem (CID 87413673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).