N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide

C17H11BrCl3N3O3 — CID 619811

IUPACN-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide
SMILESCc1cc(Br)cc2c(/N=N/C(=O)COc3c(Cl)cc(Cl)cc3Cl)c(O)[nH]c12
InChIInChI=1S/C17H11BrCl3N3O3/c1-7-2-8(18)3-10-14(7)22-17(26)15(10)24-23-13(25)6-27-16-11(20)4-9(19)5-12(16)21/h2-5,22,26H,6H2,1H3/b24-23+
InChIKeyICZJDPBQPXKUHS-WCWDXBQESA-N
MW491.56 g/mol
LogP6.59
Rot. Bonds4

About N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide

N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide (PubChem CID 619811) has the molecular formula C17H11BrCl3N3O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide
PubChem CID619811
Molecular FormulaC17H11BrCl3N3O3
Molecular Weight491.56 g/mol
Exact Mass488.90
IUPAC NameN-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide
SMILESCc1cc(Br)cc2c(/N=N/C(=O)COc3c(Cl)cc(Cl)cc3Cl)c(O)[nH]c12
InChIInChI=1S/C17H11BrCl3N3O3/c1-7-2-8(18)3-10-14(7)22-17(26)15(10)24-23-13(25)6-27-16-11(20)4-9(19)5-12(16)21/h2-5,22,26H,6H2,1H3/b24-23+
InChIKeyICZJDPBQPXKUHS-WCWDXBQESA-N
XLogP6.59
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide (CID 619811) is N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide is Cc1cc(Br)cc2c(/N=N/C(=O)COc3c(Cl)cc(Cl)cc3Cl)c(O)[nH]c12.
What is the InChIKey of N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide?
The InChIKey is ICZJDPBQPXKUHS-WCWDXBQESA-N. The full InChI is InChI=1S/C17H11BrCl3N3O3/c1-7-2-8(18)3-10-14(7)22-17(26)15(10)24-23-13(25)6-27-16-11(20)4-9(19)5-12(16)21/h2-5,22,26H,6H2,1H3/b24-23+.
What are the key properties of N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide?
N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide has a molecular weight of 491.56 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(2,4,6-trichlorophenoxy)acetamide is sourced from PubChem (CID 619811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).