ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate

C18H19N3O3 — CID 171701488

IUPACethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCc3cccnc32)cc1
InChIInChI=1S/C18H19N3O3/c1-2-24-18(23)14-5-7-15(8-6-14)20-16(22)12-21-11-9-13-4-3-10-19-17(13)21/h3-8,10H,2,9,11-12H2,1H3,(H,20,22)
InChIKeyMGJWQRIUKIVLDC-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.26
Rot. Bonds5

About ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate (PubChem CID 171701488) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate
PubChem CID171701488
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nameethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCc3cccnc32)cc1
InChIInChI=1S/C18H19N3O3/c1-2-24-18(23)14-5-7-15(8-6-14)20-16(22)12-21-11-9-13-4-3-10-19-17(13)21/h3-8,10H,2,9,11-12H2,1H3,(H,20,22)
InChIKeyMGJWQRIUKIVLDC-UHFFFAOYSA-N
XLogP2.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate (CID 171701488) is ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCc3cccnc32)cc1.
What is the InChIKey of ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate?
The InChIKey is MGJWQRIUKIVLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-24-18(23)14-5-7-15(8-6-14)20-16(22)12-21-11-9-13-4-3-10-19-17(13)21/h3-8,10H,2,9,11-12H2,1H3,(H,20,22).
What are the key properties of ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate has a molecular weight of 325.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 171701488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).