2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide

C25H33N3O4 — CID 41106127

IUPAC2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide
SMILESC[C@H]1C[C@H](NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)CC(C)(C)C1
InChIInChI=1S/C25H33N3O4/c1-17-12-18(14-25(2,3)13-17)26-24(31)23(30)20-15-28(21-7-5-4-6-19(20)21)16-22(29)27-8-10-32-11-9-27/h4-7,15,17-18H,8-14,16H2,1-3H3,(H,26,31)/t17-,18-/m0/s1
InChIKeyHCAKLDIVAZLYMA-ROUUACIJSA-N
MW439.56 g/mol
LogP3.01
Rot. Bonds5

About 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide

2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide (PubChem CID 41106127) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide
PubChem CID41106127
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide
SMILESC[C@H]1C[C@H](NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)CC(C)(C)C1
InChIInChI=1S/C25H33N3O4/c1-17-12-18(14-25(2,3)13-17)26-24(31)23(30)20-15-28(21-7-5-4-6-19(20)21)16-22(29)27-8-10-32-11-9-27/h4-7,15,17-18H,8-14,16H2,1-3H3,(H,26,31)/t17-,18-/m0/s1
InChIKeyHCAKLDIVAZLYMA-ROUUACIJSA-N
XLogP3.01
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide?
The IUPAC name of 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide (CID 41106127) is 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide is C[C@H]1C[C@H](NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)CC(C)(C)C1.
What is the InChIKey of 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide?
The InChIKey is HCAKLDIVAZLYMA-ROUUACIJSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17-12-18(14-25(2,3)13-17)26-24(31)23(30)20-15-28(21-7-5-4-6-19(20)21)16-22(29)27-8-10-32-11-9-27/h4-7,15,17-18H,8-14,16H2,1-3H3,(H,26,31)/t17-,18-/m0/s1.
What are the key properties of 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide?
2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxo-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide is sourced from PubChem (CID 41106127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).