N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide

C19H20ClN2O2+ — CID 59048789

IUPACN-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide
SMILESCC1=[N+](CC(=O)Nc2cc(Cl)ccc2O)c2ccccc2C1(C)C
InChIInChI=1S/C19H19ClN2O2/c1-12-19(2,3)14-6-4-5-7-16(14)22(12)11-18(24)21-15-10-13(20)8-9-17(15)23/h4-10H,11H2,1-3H3,(H-,21,23,24)/p+1
InChIKeyASBASQLIIRJAOT-UHFFFAOYSA-O
MW343.83 g/mol
LogP4.08
Rot. Bonds3

About N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide

N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide (PubChem CID 59048789) has the molecular formula C19H20ClN2O2+ and a molecular weight of 343.83 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide
PubChem CID59048789
Molecular FormulaC19H20ClN2O2+
Molecular Weight343.83 g/mol
Exact Mass343.12
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide
SMILESCC1=[N+](CC(=O)Nc2cc(Cl)ccc2O)c2ccccc2C1(C)C
InChIInChI=1S/C19H19ClN2O2/c1-12-19(2,3)14-6-4-5-7-16(14)22(12)11-18(24)21-15-10-13(20)8-9-17(15)23/h4-10H,11H2,1-3H3,(H-,21,23,24)/p+1
InChIKeyASBASQLIIRJAOT-UHFFFAOYSA-O
XLogP4.08
TPSA52.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide (CID 59048789) is N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide is CC1=[N+](CC(=O)Nc2cc(Cl)ccc2O)c2ccccc2C1(C)C.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide?
The InChIKey is ASBASQLIIRJAOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClN2O2/c1-12-19(2,3)14-6-4-5-7-16(14)22(12)11-18(24)21-15-10-13(20)8-9-17(15)23/h4-10H,11H2,1-3H3,(H-,21,23,24)/p+1.
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide?
N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide has a molecular weight of 343.83 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-2-(2,3,3-trimethylindol-1-ium-1-yl)acetamide is sourced from PubChem (CID 59048789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).