N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide

C21H22BrN3O2 — CID 4213965

IUPACN-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide
SMILESCCCCc1ccc(OCC(=O)NN=Cc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C21H22BrN3O2/c1-2-3-4-15-5-8-18(9-6-15)27-14-21(26)25-24-13-16-12-23-20-10-7-17(22)11-19(16)20/h5-13,23H,2-4,14H2,1H3,(H,25,26)
InChIKeyJQAAVJIYBAUDOD-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.80
Rot. Bonds8

About N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide

N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide (PubChem CID 4213965) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide
PubChem CID4213965
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC NameN-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide
SMILESCCCCc1ccc(OCC(=O)NN=Cc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C21H22BrN3O2/c1-2-3-4-15-5-8-18(9-6-15)27-14-21(26)25-24-13-16-12-23-20-10-7-17(22)11-19(16)20/h5-13,23H,2-4,14H2,1H3,(H,25,26)
InChIKeyJQAAVJIYBAUDOD-UHFFFAOYSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135489043
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N'-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]pentanediamide
CID 135509604
N-[(E)-(2-bromo-5-prop-2-enoxyphenyl)methylideneamino]-2-(4-butylphenoxy)acetamide
CID 6874052
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-pentylphenoxy)acetamide
CID 135781552
N-[(E)-benzylideneamino]-2-(4-butylphenoxy)acetamide
CID 6876624
2-(4-butylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
CID 4066919
N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-butylphenoxy)acetamide
CID 3249643
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
[2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 46501404
N-[(2-hydroxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 3684670

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide?
The IUPAC name of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide (CID 4213965) is N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide.
What is the SMILES notation for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide?
The canonical SMILES for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide is CCCCc1ccc(OCC(=O)NN=Cc2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide?
The InChIKey is JQAAVJIYBAUDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-2-3-4-15-5-8-18(9-6-15)27-14-21(26)25-24-13-16-12-23-20-10-7-17(22)11-19(16)20/h5-13,23H,2-4,14H2,1H3,(H,25,26).
What are the key properties of N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide?
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide has a molecular weight of 428.33 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-butylphenoxy)acetamide is sourced from PubChem (CID 4213965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).