bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate

C32H24Br2N8O7 — CID 139067972

IUPACbis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate
SMILESO.O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1[N+](=O)[O-].O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/2C16H11BrN4O3.H2O/c2*17-11-5-6-14-13(7-11)10(8-18-14)9-19-20-16(22)12-3-1-2-4-15(12)21(23)24;/h2*1-9,18H,(H,20,22);1H2/b2*19-9+;
InChIKeyYKLQMFCTTXZUPS-QHQAJOGDSA-N
MW792.40 g/mol
LogP6.38
Rot. Bonds8

About bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate

bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate (PubChem CID 139067972) has the molecular formula C32H24Br2N8O7 and a molecular weight of 792.40 g/mol. Its IUPAC name is bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate.

Molecular Properties

Compound Namebis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate
PubChem CID139067972
Molecular FormulaC32H24Br2N8O7
Molecular Weight792.40 g/mol
Exact Mass790.01
IUPAC Namebis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate
SMILESO.O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1[N+](=O)[O-].O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/2C16H11BrN4O3.H2O/c2*17-11-5-6-14-13(7-11)10(8-18-14)9-19-20-16(22)12-3-1-2-4-15(12)21(23)24;/h2*1-9,18H,(H,20,22);1H2/b2*19-9+;
InChIKeyYKLQMFCTTXZUPS-QHQAJOGDSA-N
XLogP6.38
TPSA232.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.40
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'-[(E)-(4-nitrophenyl)methylidene]-1H-indole-3-carbohydrazide
CID 6894177
N'-{3-nitrobenzylidene}-1H-indole-3-carbohydrazide
CID 6869897
N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
CID 56834931
5-Bromo-3-phenyl-1H-indole-2-carboxylic acid [1-(1H-indol-3-yl)-meth-(E)-ylidene]-hydrazide
CID 135521444
5-bromo-1-methyl-N-[(Z)-(1-methylindol-3-yl)methylideneamino]indole-3-carboxamide
CID 155569089
5-bromo-N-[(Z)-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]methylideneamino]-1H-indole-3-carboxamide
CID 57398526
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 145954326
5-bromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-1-methylindole-3-carboxamide
CID 155528653
3-[(4-methylphenyl)-[5-[[(E)-(2-nitrophenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]-1H-indole-5-carboxamide
CID 145957270
2-(5-bromo-1H-indol-3-yl)-N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-2-oxoacetamide
CID 145957481
N-[(E)-(3-bromo-4-fluorophenyl)methylideneamino]-3-[[5-[[(E)-(3-bromo-4-fluorophenyl)methylideneamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carboxamide
CID 145961856
N'-(4-nitrobenzylidene)-1h-indole-3-carbohydrazide
CID 807627

Frequently Asked Questions

What is the IUPAC name of bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate?
The IUPAC name of bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate (CID 139067972) is bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate.
What is the SMILES notation for bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate?
The canonical SMILES for bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate is O.O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1[N+](=O)[O-].O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1[N+](=O)[O-].
What is the InChIKey of bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate?
The InChIKey is YKLQMFCTTXZUPS-QHQAJOGDSA-N. The full InChI is InChI=1S/2C16H11BrN4O3.H2O/c2*17-11-5-6-14-13(7-11)10(8-18-14)9-19-20-16(22)12-3-1-2-4-15(12)21(23)24;/h2*1-9,18H,(H,20,22);1H2/b2*19-9+;.
What are the key properties of bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate?
bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate has a molecular weight of 792.40 g/mol, XLogP of 6.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide);hydrate is sourced from PubChem (CID 139067972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).