3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C28H32N2O4 — CID 5275452

IUPAC3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H32N2O4/c1-19-7-9-21(10-8-19)27-26(20-5-3-2-4-6-20)23-12-11-22(28(32)33)17-24(23)30(27)18-25(31)29-13-15-34-16-14-29/h7-12,17,20H,2-6,13-16,18H2,1H3,(H,32,33)
InChIKeyWKFFGELPYSAKDR-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.22
Rot. Bonds5

About 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 5275452) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
PubChem CID5275452
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
SMILESCc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H32N2O4/c1-19-7-9-21(10-8-19)27-26(20-5-3-2-4-6-20)23-12-11-22(28(32)33)17-24(23)30(27)18-25(31)29-13-15-34-16-14-29/h7-12,17,20H,2-6,13-16,18H2,1H3,(H,32,33)
InChIKeyWKFFGELPYSAKDR-UHFFFAOYSA-N
XLogP5.22
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 5275452) is 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is Cc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
The InChIKey is WKFFGELPYSAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-19-7-9-21(10-8-19)27-26(20-5-3-2-4-6-20)23-12-11-22(28(32)33)17-24(23)30(27)18-25(31)29-13-15-34-16-14-29/h7-12,17,20H,2-6,13-16,18H2,1H3,(H,32,33).
What are the key properties of 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(4-methylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 5275452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).