N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide

C18H14BrCl2N3O3 — CID 4633492

IUPACN-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)/N=N/c1c(O)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C18H14BrCl2N3O3/c1-8-5-10(20)3-4-14(8)27-9(2)17(25)24-23-16-12-6-11(21)7-13(19)15(12)22-18(16)26/h3-7,9,22,26H,1-2H3/b24-23+
InChIKeyVSDUJRMKICGTCV-WCWDXBQESA-N
MW471.14 g/mol
LogP6.33
Rot. Bonds4

About N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide

N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide (PubChem CID 4633492) has the molecular formula C18H14BrCl2N3O3 and a molecular weight of 471.14 g/mol. Its IUPAC name is N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide
PubChem CID4633492
Molecular FormulaC18H14BrCl2N3O3
Molecular Weight471.14 g/mol
Exact Mass468.96
IUPAC NameN-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)/N=N/c1c(O)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C18H14BrCl2N3O3/c1-8-5-10(20)3-4-14(8)27-9(2)17(25)24-23-16-12-6-11(21)7-13(19)15(12)22-18(16)26/h3-7,9,22,26H,1-2H3/b24-23+
InChIKeyVSDUJRMKICGTCV-WCWDXBQESA-N
XLogP6.33
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.14
LogP ≤ 56.33
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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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide
CID 3779132
2-(4-chlorophenoxy)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]pentanamide
CID 4634483
2-(4-chloro-2-methylphenoxy)-N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)iminopropanamide
CID 4500392
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 1381525
N-[(5,7-difluoro-2-hydroxy-1H-indol-3-yl)imino]-2-methylpropanamide
CID 136867834
deuterio 2-(4-chloro-2-methylphenoxy)propanoate
CID 138402743
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
N-[(7-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-hydroxybenzamide
CID 135582985
3-(2-bromo-4-chlorophenoxy)butan-2-one
CID 60626588

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide?
The IUPAC name of N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide (CID 4633492) is N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide.
What is the SMILES notation for N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide?
The canonical SMILES for N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide is Cc1cc(Cl)ccc1OC(C)C(=O)/N=N/c1c(O)[nH]c2c(Br)cc(Cl)cc12.
What is the InChIKey of N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide?
The InChIKey is VSDUJRMKICGTCV-WCWDXBQESA-N. The full InChI is InChI=1S/C18H14BrCl2N3O3/c1-8-5-10(20)3-4-14(8)27-9(2)17(25)24-23-16-12-6-11(21)7-13(19)15(12)22-18(16)26/h3-7,9,22,26H,1-2H3/b24-23+.
What are the key properties of N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide?
N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide has a molecular weight of 471.14 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chloro-2-methylphenoxy)propanamide is sourced from PubChem (CID 4633492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).