2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide

C21H22ClN3O3 — CID 4503165

IUPAC2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide
SMILESCc1ccc2c(c1)c(/N=N/C(=O)COc1ccc(Cl)cc1)c(O)n2CC(C)C
InChIInChI=1S/C21H22ClN3O3/c1-13(2)11-25-18-9-4-14(3)10-17(18)20(21(25)27)24-23-19(26)12-28-16-7-5-15(22)6-8-16/h4-10,13,27H,11-12H2,1-3H3/b24-23+
InChIKeyPOGQTMGSLCSNDC-WCWDXBQESA-N
MW399.88 g/mol
LogP5.65
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide

2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide (PubChem CID 4503165) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide
PubChem CID4503165
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide
SMILESCc1ccc2c(c1)c(/N=N/C(=O)COc1ccc(Cl)cc1)c(O)n2CC(C)C
InChIInChI=1S/C21H22ClN3O3/c1-13(2)11-25-18-9-4-14(3)10-17(18)20(21(25)27)24-23-19(26)12-28-16-7-5-15(22)6-8-16/h4-10,13,27H,11-12H2,1-3H3/b24-23+
InChIKeyPOGQTMGSLCSNDC-WCWDXBQESA-N
XLogP5.65
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide (CID 4503165) is 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide is Cc1ccc2c(c1)c(/N=N/C(=O)COc1ccc(Cl)cc1)c(O)n2CC(C)C.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide?
The InChIKey is POGQTMGSLCSNDC-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(2)11-25-18-9-4-14(3)10-17(18)20(21(25)27)24-23-19(26)12-28-16-7-5-15(22)6-8-16/h4-10,13,27H,11-12H2,1-3H3/b24-23+.
What are the key properties of 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide?
2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide has a molecular weight of 399.88 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminoacetamide is sourced from PubChem (CID 4503165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).