N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide

C18H16BrN3O3 — CID 135804145

IUPACN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c1O
InChIInChI=1S/C18H16BrN3O3/c1-25-16-8-13(19)6-12(18(16)24)10-21-22-17(23)7-11-9-20-15-5-3-2-4-14(11)15/h2-6,8-10,20,24H,7H2,1H3,(H,22,23)/b21-10+
InChIKeyWYWVTEYSVPGGBZ-UFFVCSGVSA-N
MW402.25 g/mol
LogP3.34
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide

N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide (PubChem CID 135804145) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
PubChem CID135804145
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c1O
InChIInChI=1S/C18H16BrN3O3/c1-25-16-8-13(19)6-12(18(16)24)10-21-22-17(23)7-11-9-20-15-5-3-2-4-14(11)15/h2-6,8-10,20,24H,7H2,1H3,(H,22,23)/b21-10+
InChIKeyWYWVTEYSVPGGBZ-UFFVCSGVSA-N
XLogP3.34
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

benzyl N-[(2S)-1-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 137071903
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 5371768
N-[(3,4-dibromophenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 6736385
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 5411943
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3460234
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide
CID 136627449
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135613904
1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135731232
2-(1H-indol-3-yl)-N-[(E)-(4-nitrosophenyl)methylideneamino]acetamide
CID 143326661
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941996

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide (CID 135804145) is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide is COc1cc(Br)cc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide?
The InChIKey is WYWVTEYSVPGGBZ-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-25-16-8-13(19)6-12(18(16)24)10-21-22-17(23)7-11-9-20-15-5-3-2-4-14(11)15/h2-6,8-10,20,24H,7H2,1H3,(H,22,23)/b21-10+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide has a molecular weight of 402.25 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 135804145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).