2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide

C17H23ClN2O3 — CID 111491029

IUPAC2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide
SMILESCC(CCO)CNC(=O)C(=O)N1CC(C)(C)c2c(Cl)cccc21
InChIInChI=1S/C17H23ClN2O3/c1-11(7-8-21)9-19-15(22)16(23)20-10-17(2,3)14-12(18)5-4-6-13(14)20/h4-6,11,21H,7-10H2,1-3H3,(H,19,22)
InChIKeyHOOHEXFQLXMIQF-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.10
Rot. Bonds4

About 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide

2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide (PubChem CID 111491029) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide
PubChem CID111491029
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide
SMILESCC(CCO)CNC(=O)C(=O)N1CC(C)(C)c2c(Cl)cccc21
InChIInChI=1S/C17H23ClN2O3/c1-11(7-8-21)9-19-15(22)16(23)20-10-17(2,3)14-12(18)5-4-6-13(14)20/h4-6,11,21H,7-10H2,1-3H3,(H,19,22)
InChIKeyHOOHEXFQLXMIQF-UHFFFAOYSA-N
XLogP2.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide?
The IUPAC name of 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide (CID 111491029) is 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide is CC(CCO)CNC(=O)C(=O)N1CC(C)(C)c2c(Cl)cccc21.
What is the InChIKey of 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide?
The InChIKey is HOOHEXFQLXMIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11(7-8-21)9-19-15(22)16(23)20-10-17(2,3)14-12(18)5-4-6-13(14)20/h4-6,11,21H,7-10H2,1-3H3,(H,19,22).
What are the key properties of 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide?
2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide has a molecular weight of 338.84 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide is sourced from PubChem (CID 111491029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).