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

C13H14N2O2 — CID 104503426

IUPACethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c[nH]c2ncccc12
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)9(2)7-10-8-15-12-11(10)5-4-6-14-12/h4-8H,3H2,1-2H3,(H,14,15)/b9-7+
InChIKeyBATXMZDWBIFBBG-VQHVLOKHSA-N
MW230.27 g/mol
LogP2.53
Rot. Bonds3

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

ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate (PubChem CID 104503426) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
PubChem CID104503426
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c[nH]c2ncccc12
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)9(2)7-10-8-15-12-11(10)5-4-6-14-12/h4-8H,3H2,1-2H3,(H,14,15)/b9-7+
InChIKeyBATXMZDWBIFBBG-VQHVLOKHSA-N
XLogP2.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.53
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 (Z)-4-(3-chloroanilino)oxy-2-methylidene-3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-4-enoate
CID 134462045
3-[2-(bromomethyl)-3-methylbut-1-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 79323810
ethyl N-(1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 141399754
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 171866265
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
N-propyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)butan-1-amine
CID 79330340
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69376729
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
2-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
[(Z)-3-[methyl(propan-2-yl)amino]-3-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-1-en-2-yl] formate
CID 167169159

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate (CID 104503426) is ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate is CCOC(=O)/C(C)=C/c1c[nH]c2ncccc12.
What is the InChIKey of ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate?
The InChIKey is BATXMZDWBIFBBG-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)9(2)7-10-8-15-12-11(10)5-4-6-14-12/h4-8H,3H2,1-2H3,(H,14,15)/b9-7+.
What are the key properties of ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate?
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 104503426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).