ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate

C22H20FN5O3 — CID 66989388

IUPACethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)cc2c1F
InChIInChI=1S/C22H20FN5O3/c1-3-31-22(30)19-17(23)15-10-14(4-5-16(15)27-19)18-12(2)26-20(28-18)21(29)25-11-13-6-8-24-9-7-13/h4-10,27H,3,11H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyGTIUUFDCOLSPJI-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.51
Rot. Bonds6

About ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate

ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 66989388) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate
PubChem CID66989388
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Nameethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)cc2c1F
InChIInChI=1S/C22H20FN5O3/c1-3-31-22(30)19-17(23)15-10-14(4-5-16(15)27-19)18-12(2)26-20(28-18)21(29)25-11-13-6-8-24-9-7-13/h4-10,27H,3,11H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyGTIUUFDCOLSPJI-UHFFFAOYSA-N
XLogP3.51
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate (CID 66989388) is ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)cc2c1F.
What is the InChIKey of ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is GTIUUFDCOLSPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-3-31-22(30)19-17(23)15-10-14(4-5-16(15)27-19)18-12(2)26-20(28-18)21(29)25-11-13-6-8-24-9-7-13/h4-10,27H,3,11H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate?
ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 421.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 66989388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).