ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate

C12H12N2O2 — CID 175662950

IUPACethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc2[nH]ccc2c1
InChIInChI=1S/C12H12N2O2/c1-2-16-11(15)4-3-9-7-10-5-6-13-12(10)14-8-9/h3-8H,2H2,1H3,(H,13,14)/b4-3+
InChIKeyZTPKSMNJBGOLLU-ONEGZZNKSA-N
MW216.24 g/mol
LogP2.14
Rot. Bonds3

About ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate

ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate (PubChem CID 175662950) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
PubChem CID175662950
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc2[nH]ccc2c1
InChIInChI=1S/C12H12N2O2/c1-2-16-11(15)4-3-9-7-10-5-6-13-12(10)14-8-9/h3-8H,2H2,1H3,(H,13,14)/b4-3+
InChIKeyZTPKSMNJBGOLLU-ONEGZZNKSA-N
XLogP2.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoate
CID 169480456
N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]acetamide
CID 169465580
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate
CID 171866256
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
CID 169480662
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate
CID 67289613
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate (CID 175662950) is ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1cnc2[nH]ccc2c1.
What is the InChIKey of ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The InChIKey is ZTPKSMNJBGOLLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-11(15)4-3-9-7-10-5-6-13-12(10)14-8-9/h3-8H,2H2,1H3,(H,13,14)/b4-3+.
What are the key properties of ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate is sourced from PubChem (CID 175662950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).