3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid

C23H26N4O3 — CID 11384224

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2cnccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C23H26N4O3/c1-26(2)20(28)14-27-19-12-16(23(29)30)8-9-17(19)21(15-6-4-3-5-7-15)22(27)18-13-24-10-11-25-18/h8-13,15H,3-7,14H2,1-2H3,(H,29,30)
InChIKeyOZCLALZBBGJLRS-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.93
Rot. Bonds5

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid (PubChem CID 11384224) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid
PubChem CID11384224
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2cnccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C23H26N4O3/c1-26(2)20(28)14-27-19-12-16(23(29)30)8-9-17(19)21(15-6-4-3-5-7-15)22(27)18-13-24-10-11-25-18/h8-13,15H,3-7,14H2,1-2H3,(H,29,30)
InChIKeyOZCLALZBBGJLRS-UHFFFAOYSA-N
XLogP3.93
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid (CID 11384224) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2cnccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid?
The InChIKey is OZCLALZBBGJLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26(2)20(28)14-27-19-12-16(23(29)30)8-9-17(19)21(15-6-4-3-5-7-15)22(27)18-13-24-10-11-25-18/h8-13,15H,3-7,14H2,1-2H3,(H,29,30).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyrazin-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 11384224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).