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

C22H21N5O3 — CID 45377564

IUPACethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)nn3C)ccc2[nH]1
InChIInChI=1S/C22H21N5O3/c1-3-30-22(29)19-11-16-10-15(4-5-17(16)25-19)20-12-18(26-27(20)2)21(28)24-13-14-6-8-23-9-7-14/h4-12,25H,3,13H2,1-2H3,(H,24,28)
InChIKeyXYAPTVNWZXNGOT-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.07
Rot. Bonds6

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

ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate (PubChem CID 45377564) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate
PubChem CID45377564
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Nameethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)nn3C)ccc2[nH]1
InChIInChI=1S/C22H21N5O3/c1-3-30-22(29)19-11-16-10-15(4-5-17(16)25-19)20-12-18(26-27(20)2)21(28)24-13-14-6-8-23-9-7-14/h4-12,25H,3,13H2,1-2H3,(H,24,28)
InChIKeyXYAPTVNWZXNGOT-UHFFFAOYSA-N
XLogP3.07
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate (CID 45377564) is ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)nn3C)ccc2[nH]1.
What is the InChIKey of ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate?
The InChIKey is XYAPTVNWZXNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-3-30-22(29)19-11-16-10-15(4-5-17(16)25-19)20-12-18(26-27(20)2)21(28)24-13-14-6-8-23-9-7-14/h4-12,25H,3,13H2,1-2H3,(H,24,28).
What are the key properties of ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate?
ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-methyl-3-(pyridin-4-ylmethylcarbamoyl)pyrazol-5-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 45377564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).