N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide

C18H11BrN4O3 — CID 135751994

IUPACN-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide
SMILESN#CC(C(=O)N/N=C/c1ccc(Br)cc1O)=C1C(=O)Nc2ccccc21
InChIInChI=1S/C18H11BrN4O3/c19-11-6-5-10(15(24)7-11)9-21-23-17(25)13(8-20)16-12-3-1-2-4-14(12)22-18(16)26/h1-7,9,24H,(H,22,26)(H,23,25)/b16-13?,21-9+
InChIKeyNKVHCDQVMIPRCL-YROVJBIJSA-N
MW411.22 g/mol
LogP2.53
Rot. Bonds3

About N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide

N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide (PubChem CID 135751994) has the molecular formula C18H11BrN4O3 and a molecular weight of 411.22 g/mol. Its IUPAC name is N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide
PubChem CID135751994
Molecular FormulaC18H11BrN4O3
Molecular Weight411.22 g/mol
Exact Mass410.00
IUPAC NameN-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide
SMILESN#CC(C(=O)N/N=C/c1ccc(Br)cc1O)=C1C(=O)Nc2ccccc21
InChIInChI=1S/C18H11BrN4O3/c19-11-6-5-10(15(24)7-11)9-21-23-17(25)13(8-20)16-12-3-1-2-4-14(12)22-18(16)26/h1-7,9,24H,(H,22,26)(H,23,25)/b16-13?,21-9+
InChIKeyNKVHCDQVMIPRCL-YROVJBIJSA-N
XLogP2.53
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide
CID 5161386
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
3,5-dibromo-N-[(Z)-(4-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 137362064
4-bromo-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135511246
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-9-hydroxyfluorene-9-carboxamide
CID 135544821
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
2-[(4-bromo-2-hydroxyphenyl)methylideneamino]acetic acid
CID 5247870
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
4,5-dibromo-N-[(4-bromo-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 142499246
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate
CID 177412067

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide?
The IUPAC name of N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide (CID 135751994) is N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide.
What is the SMILES notation for N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide?
The canonical SMILES for N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide is N#CC(C(=O)N/N=C/c1ccc(Br)cc1O)=C1C(=O)Nc2ccccc21.
What is the InChIKey of N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide?
The InChIKey is NKVHCDQVMIPRCL-YROVJBIJSA-N. The full InChI is InChI=1S/C18H11BrN4O3/c19-11-6-5-10(15(24)7-11)9-21-23-17(25)13(8-20)16-12-3-1-2-4-14(12)22-18(16)26/h1-7,9,24H,(H,22,26)(H,23,25)/b16-13?,21-9+.
What are the key properties of N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide?
N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide has a molecular weight of 411.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetamide is sourced from PubChem (CID 135751994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).