N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide

C28H28BrN3O2 — CID 19208268

IUPACN-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c(Br)c1
InChIInChI=1S/C28H28BrN3O2/c1-2-21-14-15-27(25(29)17-21)34-16-8-13-28(33)31-30-18-23-20-32(19-22-9-4-3-5-10-22)26-12-7-6-11-24(23)26/h3-7,9-12,14-15,17-18,20H,2,8,13,16,19H2,1H3,(H,31,33)/b30-18+
InChIKeyDVRQZDJGDQYNIH-UXHLAJHPSA-N
MW518.46 g/mol
LogP6.32
Rot. Bonds10

About N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide (PubChem CID 19208268) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide
PubChem CID19208268
Molecular FormulaC28H28BrN3O2
Molecular Weight518.46 g/mol
Exact Mass517.14
IUPAC NameN-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c(Br)c1
InChIInChI=1S/C28H28BrN3O2/c1-2-21-14-15-27(25(29)17-21)34-16-8-13-28(33)31-30-18-23-20-32(19-22-9-4-3-5-10-22)26-12-7-6-11-24(23)26/h3-7,9-12,14-15,17-18,20H,2,8,13,16,19H2,1H3,(H,31,33)/b30-18+
InChIKeyDVRQZDJGDQYNIH-UXHLAJHPSA-N
XLogP6.32
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-ethylphenoxy)-N-[(E)-(2-ethoxyphenyl)methylideneamino]butanamide
CID 19208224
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19190814
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-bromophenyl)methylideneamino]butanamide
CID 19208191
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 51393753
2-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 19190815
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
CID 3483141
2-(2-bromo-4-ethylphenoxy)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4628201
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 19173356
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
CID 6262375

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide?
The IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide (CID 19208268) is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide.
What is the SMILES notation for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide?
The canonical SMILES for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide is CCc1ccc(OCCCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c(Br)c1.
What is the InChIKey of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide?
The InChIKey is DVRQZDJGDQYNIH-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-2-21-14-15-27(25(29)17-21)34-16-8-13-28(33)31-30-18-23-20-32(19-22-9-4-3-5-10-22)26-12-7-6-11-24(23)26/h3-7,9-12,14-15,17-18,20H,2,8,13,16,19H2,1H3,(H,31,33)/b30-18+.
What are the key properties of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide?
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-4-(2-bromo-4-ethylphenoxy)butanamide has a molecular weight of 518.46 g/mol, XLogP of 6.32, 10 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]-4-(2-bromo-4-ethylphenoxy)butanamide is sourced from PubChem (CID 19208268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).