ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C21H20N6O3 — CID 66989117

IUPACethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)cnc2[nH]1
InChIInChI=1S/C21H20N6O3/c1-3-30-21(29)16-9-14-8-15(11-23-18(14)26-16)17-12(2)25-19(27-17)20(28)24-10-13-4-6-22-7-5-13/h4-9,11H,3,10H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyBKDVYJPTBFRCIR-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.76
Rot. Bonds6

About ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 66989117) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID66989117
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Nameethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)cnc2[nH]1
InChIInChI=1S/C21H20N6O3/c1-3-30-21(29)16-9-14-8-15(11-23-18(14)26-16)17-12(2)25-19(27-17)20(28)24-10-13-4-6-22-7-5-13/h4-9,11H,3,10H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyBKDVYJPTBFRCIR-UHFFFAOYSA-N
XLogP2.76
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 66989117) is ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)cnc2[nH]1.
What is the InChIKey of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BKDVYJPTBFRCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-3-30-21(29)16-9-14-8-15(11-23-18(14)26-16)17-12(2)25-19(27-17)20(28)24-10-13-4-6-22-7-5-13/h4-9,11H,3,10H2,1-2H3,(H,23,26)(H,24,28)(H,25,27).
What are the key properties of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 66989117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).