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

C25H28N2O3 — CID 5275444

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H28N2O3/c1-26(2)22(28)16-27-21-15-19(25(29)30)13-14-20(21)23(17-9-5-3-6-10-17)24(27)18-11-7-4-8-12-18/h4,7-8,11-15,17H,3,5-6,9-10,16H2,1-2H3,(H,29,30)
InChIKeyJRFGDLNYJGJONH-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.14
Rot. Bonds5

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

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 5275444) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID5275444
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H28N2O3/c1-26(2)22(28)16-27-21-15-19(25(29)30)13-14-20(21)23(17-9-5-3-6-10-17)24(27)18-11-7-4-8-12-18/h4,7-8,11-15,17H,3,5-6,9-10,16H2,1-2H3,(H,29,30)
InChIKeyJRFGDLNYJGJONH-UHFFFAOYSA-N
XLogP5.14
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 5275444) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is JRFGDLNYJGJONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-26(2)22(28)16-27-21-15-19(25(29)30)13-14-20(21)23(17-9-5-3-6-10-17)24(27)18-11-7-4-8-12-18/h4,7-8,11-15,17H,3,5-6,9-10,16H2,1-2H3,(H,29,30).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 5275444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).