3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide

C22H16N4O3 — CID 135590888

IUPAC3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O3/c27-22(16-9-6-10-17(13-16)26(28)29)25-23-14-19-18-11-4-5-12-20(18)24-21(19)15-7-2-1-3-8-15/h1-14,24H,(H,25,27)/b23-14+
InChIKeyVLWKIYAQWFUFKX-OEAKJJBVSA-N
MW384.40 g/mol
LogP4.51
Rot. Bonds5

About 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide

3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide (PubChem CID 135590888) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide
PubChem CID135590888
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O3/c27-22(16-9-6-10-17(13-16)26(28)29)25-23-14-19-18-11-4-5-12-20(18)24-21(19)15-7-2-1-3-8-15/h1-14,24H,(H,25,27)/b23-14+
InChIKeyVLWKIYAQWFUFKX-OEAKJJBVSA-N
XLogP4.51
TPSA100.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.51
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
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 86261450
3-[(2E)-2-[(2-phenyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoate
CID 135556740
3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135425021
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
3-nitro-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5405168
3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 1085155
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide (CID 135590888) is 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide is O=C(N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide?
The InChIKey is VLWKIYAQWFUFKX-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-22(16-9-6-10-17(13-16)26(28)29)25-23-14-19-18-11-4-5-12-20(18)24-21(19)15-7-2-1-3-8-15/h1-14,24H,(H,25,27)/b23-14+.
What are the key properties of 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide?
3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide has a molecular weight of 384.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 135590888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).