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

C24H22N4O3 — CID 45377565

IUPACethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)ncc3C)ccc2[nH]1
InChIInChI=1S/C24H22N4O3/c1-3-31-24(30)22-11-18-10-17(4-5-20(18)28-22)19-12-21(26-13-15(19)2)23(29)27-14-16-6-8-25-9-7-16/h4-13,28H,3,14H2,1-2H3,(H,27,29)
InChIKeyDMKUTALHEIQGEX-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.04
Rot. Bonds6

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

ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate (PubChem CID 45377565) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate
PubChem CID45377565
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Nameethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)ncc3C)ccc2[nH]1
InChIInChI=1S/C24H22N4O3/c1-3-31-24(30)22-11-18-10-17(4-5-20(18)28-22)19-12-21(26-13-15(19)2)23(29)27-14-16-6-8-25-9-7-16/h4-13,28H,3,14H2,1-2H3,(H,27,29)
InChIKeyDMKUTALHEIQGEX-UHFFFAOYSA-N
XLogP4.04
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate (CID 45377565) is ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccncc4)ncc3C)ccc2[nH]1.
What is the InChIKey of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate?
The InChIKey is DMKUTALHEIQGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-3-31-24(30)22-11-18-10-17(4-5-20(18)28-22)19-12-21(26-13-15(19)2)23(29)27-14-16-6-8-25-9-7-16/h4-13,28H,3,14H2,1-2H3,(H,27,29).
What are the key properties of ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate?
ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 45377565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).