4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide

C17H13BrN4O3 — CID 135571937

IUPAC4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide
SMILESCc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN4O3/c1-10-15(14-8-13(22(24)25)6-7-16(14)20-10)9-19-21-17(23)11-2-4-12(18)5-3-11/h2-9,20H,1H3,(H,21,23)/b19-9+
InChIKeyZGCGHOGJUPLMAD-DJKKODMXSA-N
MW401.22 g/mol
LogP3.91
Rot. Bonds4

About 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide

4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide (PubChem CID 135571937) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide
PubChem CID135571937
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide
SMILESCc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN4O3/c1-10-15(14-8-13(22(24)25)6-7-16(14)20-10)9-19-21-17(23)11-2-4-12(18)5-3-11/h2-9,20H,1H3,(H,21,23)/b19-9+
InChIKeyZGCGHOGJUPLMAD-DJKKODMXSA-N
XLogP3.91
TPSA100.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 3431156
4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5457889
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090053
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide
CID 136899350
2-(2-bromo-4-methoxyphenoxy)-N-[(2-methyl-6-nitro-1H-indol-3-yl)methylideneamino]acetamide
CID 3099781
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-methyl-5-nitro-1H-indole-2-carboxamide
CID 6103084
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 135580842
3,5-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135403084
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide (CID 135571937) is 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide is Cc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=N/NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide?
The InChIKey is ZGCGHOGJUPLMAD-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c1-10-15(14-8-13(22(24)25)6-7-16(14)20-10)9-19-21-17(23)11-2-4-12(18)5-3-11/h2-9,20H,1H3,(H,21,23)/b19-9+.
What are the key properties of 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide?
4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide has a molecular weight of 401.22 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(2-methyl-5-nitro-1H-indol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 135571937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).