N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide

C17H14N4O4 — CID 135715694

IUPACN-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc2[nH]cc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H14N4O4/c1-25-14-6-7-16-15(8-14)12(9-18-16)10-19-20-17(22)11-2-4-13(5-3-11)21(23)24/h2-10,18H,1H3,(H,20,22)/b19-10+
InChIKeyGQEBVILIZOAKQZ-VXLYETTFSA-N
MW338.32 g/mol
LogP2.85
Rot. Bonds5

About N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide

N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 135715694) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide
PubChem CID135715694
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc2[nH]cc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H14N4O4/c1-25-14-6-7-16-15(8-14)12(9-18-16)10-19-20-17(22)11-2-4-13(5-3-11)21(23)24/h2-10,18H,1H3,(H,20,22)/b19-10+
InChIKeyGQEBVILIZOAKQZ-VXLYETTFSA-N
XLogP2.85
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-bromo-N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 135606782
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 135399898
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxybenzamide
CID 135458765
N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide
CID 2016237
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
N-(1H-indol-3-ylmethylideneamino)-3,5-dimethoxybenzamide
CID 966844
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 172938324
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135438347
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide (CID 135715694) is N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide is COc1ccc2[nH]cc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is GQEBVILIZOAKQZ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-14-6-7-16-15(8-14)12(9-18-16)10-19-20-17(22)11-2-4-13(5-3-11)21(23)24/h2-10,18H,1H3,(H,20,22)/b19-10+.
What are the key properties of N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 135715694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).