N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide

C22H14BrClN4O4 — CID 135604124

IUPACN-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccc(Br)cc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14BrClN4O4/c23-15-7-10-19-17(11-15)20(22(30)27(19)12-14-3-1-2-4-18(14)24)25-26-21(29)13-5-8-16(9-6-13)28(31)32/h1-11,30H,12H2/b26-25+
InChIKeyCPLLLNIMANPIAS-OCEACIFDSA-N
MW513.74 g/mol
LogP6.64
Rot. Bonds5

About N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide

N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide (PubChem CID 135604124) has the molecular formula C22H14BrClN4O4 and a molecular weight of 513.74 g/mol. Its IUPAC name is N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide
PubChem CID135604124
Molecular FormulaC22H14BrClN4O4
Molecular Weight513.74 g/mol
Exact Mass511.99
IUPAC NameN-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide
SMILESO=C(/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccc(Br)cc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14BrClN4O4/c23-15-7-10-19-17(11-15)20(22(30)27(19)12-14-3-1-2-4-18(14)24)25-26-21(29)13-5-8-16(9-6-13)28(31)32/h1-11,30H,12H2/b26-25+
InChIKeyCPLLLNIMANPIAS-OCEACIFDSA-N
XLogP6.64
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-phenoxyacetamide
CID 135726441
N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 136863459
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 135604139
N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide
CID 5128171
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
N-(5-bromo-2-hydroxy-1-pentylindol-3-yl)imino-2-chlorobenzamide
CID 135726463
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminourea
CID 2406850
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399
methyl 2-[2-hydroxy-3-[(4-nitrobenzoyl)diazenyl]indol-1-yl]acetate
CID 135604078
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide?
The IUPAC name of N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide (CID 135604124) is N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide.
What is the SMILES notation for N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide?
The canonical SMILES for N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide is O=C(/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccc(Br)cc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide?
The InChIKey is CPLLLNIMANPIAS-OCEACIFDSA-N. The full InChI is InChI=1S/C22H14BrClN4O4/c23-15-7-10-19-17(11-15)20(22(30)27(19)12-14-3-1-2-4-18(14)24)25-26-21(29)13-5-8-16(9-6-13)28(31)32/h1-11,30H,12H2/b26-25+.
What are the key properties of N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide?
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide has a molecular weight of 513.74 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide is sourced from PubChem (CID 135604124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).