acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C12H12N2O3 — CID 150448759

IUPACacetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCc1[nH]c2ncccc2c1C(=O)OC(C)=O
InChIInChI=1S/C12H12N2O3/c1-3-9-10(12(16)17-7(2)15)8-5-4-6-13-11(8)14-9/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyHNIGVUWPPGYHIP-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.83
Rot. Bonds2

About acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 150448759) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameacetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID150448759
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Nameacetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCc1[nH]c2ncccc2c1C(=O)OC(C)=O
InChIInChI=1S/C12H12N2O3/c1-3-9-10(12(16)17-7(2)15)8-5-4-6-13-11(8)14-9/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyHNIGVUWPPGYHIP-UHFFFAOYSA-N
XLogP1.83
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-1H-1,8-naphthyridine-4-carboxylate
CID 76849396
ethyl 9H-pyrido[2,3-b]indole-8-carboxylate
CID 135002978
2-propan-2-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 84672243
methyl 2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 95146461
2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethanol
CID 70347094
3-[(Z)-3-nitrosobut-2-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-ol
CID 137300610
ethyl 8-methoxy-9H-pyrido[2,3-b]indole-6-carboxylate
CID 135059817
ethyl 4-(2-chlorophenyl)-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 22105943
methyl 5-oxo-10H-benzo[b][1,8]naphthyridine-9-carboxylate
CID 10244019
2-methyl-1H-1,8-naphthyridin-4-one;propane
CID 142119860
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
3-bromo-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine
CID 91100432

Frequently Asked Questions

What is the IUPAC name of acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 150448759) is acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is CCc1[nH]c2ncccc2c1C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is HNIGVUWPPGYHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-9-10(12(16)17-7(2)15)8-5-4-6-13-11(8)14-9/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-ethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 150448759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).