3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid

C25H28N4O4 — CID 46232678

IUPAC3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cnccn3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C25H28N4O4/c30-22(28-10-12-33-13-11-28)16-29-21-14-18(25(31)32)6-7-19(21)23(17-4-2-1-3-5-17)24(29)20-15-26-8-9-27-20/h6-9,14-15,17H,1-5,10-13,16H2,(H,31,32)
InChIKeyVIRZDOXVYPQCGX-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.70
Rot. Bonds5

About 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid (PubChem CID 46232678) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid
PubChem CID46232678
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cnccn3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C25H28N4O4/c30-22(28-10-12-33-13-11-28)16-29-21-14-18(25(31)32)6-7-19(21)23(17-4-2-1-3-5-17)24(29)20-15-26-8-9-27-20/h6-9,14-15,17H,1-5,10-13,16H2,(H,31,32)
InChIKeyVIRZDOXVYPQCGX-UHFFFAOYSA-N
XLogP3.70
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid (CID 46232678) is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3cnccn3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid?
The InChIKey is VIRZDOXVYPQCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-22(28-10-12-33-13-11-28)16-29-21-14-18(25(31)32)6-7-19(21)23(17-4-2-1-3-5-17)24(29)20-15-26-8-9-27-20/h6-9,14-15,17H,1-5,10-13,16H2,(H,31,32).
What are the key properties of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid?
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-pyrazin-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 46232678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).