ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate

C23H20N4O4 — CID 45377421

IUPACethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(=O)[nH]c4)c3)ccc2[nH]1
InChIInChI=1S/C23H20N4O4/c1-2-31-23(30)20-11-17-9-15(4-5-18(17)27-20)16-7-8-24-19(10-16)22(29)26-13-14-3-6-21(28)25-12-14/h3-12,27H,2,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyATHJZADWADIPIE-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.02
Rot. Bonds6

About ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate

ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate (PubChem CID 45377421) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
PubChem CID45377421
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Nameethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(=O)[nH]c4)c3)ccc2[nH]1
InChIInChI=1S/C23H20N4O4/c1-2-31-23(30)20-11-17-9-15(4-5-18(17)27-20)16-7-8-24-19(10-16)22(29)26-13-14-3-6-21(28)25-12-14/h3-12,27H,2,13H2,1H3,(H,25,28)(H,26,29)
InChIKeyATHJZADWADIPIE-UHFFFAOYSA-N
XLogP3.02
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate (CID 45377421) is ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(=O)[nH]c4)c3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate?
The InChIKey is ATHJZADWADIPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-2-31-23(30)20-11-17-9-15(4-5-18(17)27-20)16-7-8-24-19(10-16)22(29)26-13-14-3-6-21(28)25-12-14/h3-12,27H,2,13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate?
ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 45377421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).