N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide

C26H24ClN3O2 — CID 19173360

IUPACN-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C26H24ClN3O2/c1-18-12-22(13-19(2)26(18)27)32-17-25(31)29-28-14-21-16-30(15-20-8-4-3-5-9-20)24-11-7-6-10-23(21)24/h3-14,16H,15,17H2,1-2H3,(H,29,31)/b28-14+
InChIKeySWMLCURSMJRJHS-CCVNUDIWSA-N
MW445.95 g/mol
LogP5.49
Rot. Bonds7

About N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide (PubChem CID 19173360) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
PubChem CID19173360
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C26H24ClN3O2/c1-18-12-22(13-19(2)26(18)27)32-17-25(31)29-28-14-21-16-30(15-20-8-4-3-5-9-20)24-11-7-6-10-23(21)24/h3-14,16H,15,17H2,1-2H3,(H,29,31)/b28-14+
InChIKeySWMLCURSMJRJHS-CCVNUDIWSA-N
XLogP5.49
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 51393753
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 5458107
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 19173356
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 19190815
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19190814
2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126001556
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-methylphenyl)methylideneamino]acetamide
CID 5419126
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143816
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
(2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
CID 126016828
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
CID 6262375
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136661557

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide (CID 19173360) is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide is Cc1cc(OCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc(C)c1Cl.
What is the InChIKey of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is SWMLCURSMJRJHS-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-18-12-22(13-19(2)26(18)27)32-17-25(31)29-28-14-21-16-30(15-20-8-4-3-5-9-20)24-11-7-6-10-23(21)24/h3-14,16H,15,17H2,1-2H3,(H,29,31)/b28-14+.
What are the key properties of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 445.95 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 19173360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).