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

C25H28N2O4S — CID 46232676

IUPAC3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C25H28N2O4S/c28-22(26-10-12-31-13-11-26)16-27-20-15-18(25(29)30)8-9-19(20)23(17-5-2-1-3-6-17)24(27)21-7-4-14-32-21/h4,7-9,14-15,17H,1-3,5-6,10-13,16H2,(H,29,30)
InChIKeyHAGPNQKMPOZYTQ-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.97
Rot. Bonds5

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

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid (PubChem CID 46232676) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid
PubChem CID46232676
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCOCC3)c2c1
InChIInChI=1S/C25H28N2O4S/c28-22(26-10-12-31-13-11-26)16-27-20-15-18(25(29)30)8-9-19(20)23(17-5-2-1-3-6-17)24(27)21-7-4-14-32-21/h4,7-9,14-15,17H,1-3,5-6,10-13,16H2,(H,29,30)
InChIKeyHAGPNQKMPOZYTQ-UHFFFAOYSA-N
XLogP4.97
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.97
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-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid (CID 46232676) is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCOCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid?
The InChIKey is HAGPNQKMPOZYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c28-22(26-10-12-31-13-11-26)16-27-20-15-18(25(29)30)8-9-19(20)23(17-5-2-1-3-6-17)24(27)21-7-4-14-32-21/h4,7-9,14-15,17H,1-3,5-6,10-13,16H2,(H,29,30).
What are the key properties of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid?
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid has a molecular weight of 452.58 g/mol, XLogP of 4.97, 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-morpholin-4-yl-2-oxoethyl)-2-thiophen-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 46232676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).