N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide

C18H16N4O3 — CID 110506789

IUPACN-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1c(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1C
InChIInChI=1S/C18H16N4O3/c1-12-16(15-8-3-4-9-17(15)21(12)2)11-19-20-18(23)13-6-5-7-14(10-13)22(24)25/h3-11H,1-2H3,(H,20,23)/b19-11+
InChIKeyFCVYYSOGOWGGKN-YBFXNURJSA-N
MW336.35 g/mol
LogP3.16
Rot. Bonds4

About N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide

N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 110506789) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
PubChem CID110506789
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1c(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1C
InChIInChI=1S/C18H16N4O3/c1-12-16(15-8-3-4-9-17(15)21(12)2)11-19-20-18(23)13-6-5-7-14(10-13)22(24)25/h3-11H,1-2H3,(H,20,23)/b19-11+
InChIKeyFCVYYSOGOWGGKN-YBFXNURJSA-N
XLogP3.16
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
CID 21379721
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide
CID 2016237
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135590888
N-[(1,2-dimethylindol-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1040215
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-ethoxybenzamide
CID 17246252
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135458236
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide (CID 110506789) is N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide is Cc1c(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1C.
What is the InChIKey of N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is FCVYYSOGOWGGKN-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-16(15-8-3-4-9-17(15)21(12)2)11-19-20-18(23)13-6-5-7-14(10-13)22(24)25/h3-11H,1-2H3,(H,20,23)/b19-11+.
What are the key properties of N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 336.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 110506789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).