3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid

C25H19N3O5 — CID 70353839

IUPAC3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid
SMILESCCn1c(C)c(C(=O)c2nc(-c3ccco3)c(-c3ccco3)nc2C(=O)O)c2ccccc21
InChIInChI=1S/C25H19N3O5/c1-3-28-14(2)19(15-8-4-5-9-16(15)28)24(29)22-23(25(30)31)27-21(18-11-7-13-33-18)20(26-22)17-10-6-12-32-17/h4-13H,3H2,1-2H3,(H,30,31)
InChIKeyOPLQTBSJUJCHOQ-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.21
Rot. Bonds6

About 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid

3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid (PubChem CID 70353839) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid
PubChem CID70353839
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid
SMILESCCn1c(C)c(C(=O)c2nc(-c3ccco3)c(-c3ccco3)nc2C(=O)O)c2ccccc21
InChIInChI=1S/C25H19N3O5/c1-3-28-14(2)19(15-8-4-5-9-16(15)28)24(29)22-23(25(30)31)27-21(18-11-7-13-33-18)20(26-22)17-10-6-12-32-17/h4-13H,3H2,1-2H3,(H,30,31)
InChIKeyOPLQTBSJUJCHOQ-UHFFFAOYSA-N
XLogP5.21
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid (CID 70353839) is 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid is CCn1c(C)c(C(=O)c2nc(-c3ccco3)c(-c3ccco3)nc2C(=O)O)c2ccccc21.
What is the InChIKey of 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid?
The InChIKey is OPLQTBSJUJCHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-3-28-14(2)19(15-8-4-5-9-16(15)28)24(29)22-23(25(30)31)27-21(18-11-7-13-33-18)20(26-22)17-10-6-12-32-17/h4-13H,3H2,1-2H3,(H,30,31).
What are the key properties of 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid?
3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid has a molecular weight of 441.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2-methylindole-3-carbonyl)-5,6-bis(furan-2-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 70353839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).