methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate

C20H17N3O4 — CID 33231589

IUPACmethyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate
SMILESCCc1cccc2c(C(=O)Cn3cc(C(=O)OC)cc(C#N)c3=O)c[nH]c12
InChIInChI=1S/C20H17N3O4/c1-3-12-5-4-6-15-16(9-22-18(12)15)17(24)11-23-10-14(20(26)27-2)7-13(8-21)19(23)25/h4-7,9-10,22H,3,11H2,1-2H3
InChIKeyBYFMHFZTXLYMPV-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.43
Rot. Bonds5

About methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate

methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate (PubChem CID 33231589) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate
PubChem CID33231589
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate
SMILESCCc1cccc2c(C(=O)Cn3cc(C(=O)OC)cc(C#N)c3=O)c[nH]c12
InChIInChI=1S/C20H17N3O4/c1-3-12-5-4-6-15-16(9-22-18(12)15)17(24)11-23-10-14(20(26)27-2)7-13(8-21)19(23)25/h4-7,9-10,22H,3,11H2,1-2H3
InChIKeyBYFMHFZTXLYMPV-UHFFFAOYSA-N
XLogP2.43
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate (CID 33231589) is methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate is CCc1cccc2c(C(=O)Cn3cc(C(=O)OC)cc(C#N)c3=O)c[nH]c12.
What is the InChIKey of methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is BYFMHFZTXLYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-3-12-5-4-6-15-16(9-22-18(12)15)17(24)11-23-10-14(20(26)27-2)7-13(8-21)19(23)25/h4-7,9-10,22H,3,11H2,1-2H3.
What are the key properties of methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate?
methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 33231589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).