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

C16H21ClN2O3 — CID 111337514

IUPAC2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide
SMILESCC(O)CCNC(=O)C(=O)N1CC(C)(C)c2c(Cl)cccc21
InChIInChI=1S/C16H21ClN2O3/c1-10(20)7-8-18-14(21)15(22)19-9-16(2,3)13-11(17)5-4-6-12(13)19/h4-6,10,20H,7-9H2,1-3H3,(H,18,21)
InChIKeyJNKVLHBBSWCJPS-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.85
Rot. Bonds3

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

2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide (PubChem CID 111337514) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide
PubChem CID111337514
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide
SMILESCC(O)CCNC(=O)C(=O)N1CC(C)(C)c2c(Cl)cccc21
InChIInChI=1S/C16H21ClN2O3/c1-10(20)7-8-18-14(21)15(22)19-9-16(2,3)13-11(17)5-4-6-12(13)19/h4-6,10,20H,7-9H2,1-3H3,(H,18,21)
InChIKeyJNKVLHBBSWCJPS-UHFFFAOYSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.85
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-(3-hydroxybutyl)-2-oxoacetamide?
The IUPAC name of 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide (CID 111337514) is 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide is CC(O)CCNC(=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-(3-hydroxybutyl)-2-oxoacetamide?
The InChIKey is JNKVLHBBSWCJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10(20)7-8-18-14(21)15(22)19-9-16(2,3)13-11(17)5-4-6-12(13)19/h4-6,10,20H,7-9H2,1-3H3,(H,18,21).
What are the key properties of 2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide?
2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(3-hydroxybutyl)-2-oxoacetamide has a molecular weight of 324.81 g/mol, XLogP of 1.85, 3 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-(3-hydroxybutyl)-2-oxoacetamide is sourced from PubChem (CID 111337514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).