N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide

C19H18N4O4 — CID 2016237

IUPACN-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)c(C=NNC(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2C
InChIInChI=1S/C19H18N4O4/c1-12-17(16-10-15(27-3)8-9-18(16)22(12)2)11-20-21-19(24)13-4-6-14(7-5-13)23(25)26/h4-11H,1-3H3,(H,21,24)
InChIKeyIMJUIXUZSDLROG-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.17
Rot. Bonds5

About N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide

N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 2016237) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide
PubChem CID2016237
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)c(C=NNC(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2C
InChIInChI=1S/C19H18N4O4/c1-12-17(16-10-15(27-3)8-9-18(16)22(12)2)11-20-21-19(24)13-4-6-14(7-5-13)23(25)26/h4-11H,1-3H3,(H,21,24)
InChIKeyIMJUIXUZSDLROG-UHFFFAOYSA-N
XLogP3.17
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide
CID 135715694
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-ethoxybenzamide
CID 17246252
(NE)-N-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]hydroxylamine
CID 6872352
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 6874457
5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole
CID 77469691
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide
CID 9015012
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
CID 21379721
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide (CID 2016237) is N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide is COc1ccc2c(c1)c(C=NNC(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2C.
What is the InChIKey of N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is IMJUIXUZSDLROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-17(16-10-15(27-3)8-9-18(16)22(12)2)11-20-21-19(24)13-4-6-14(7-5-13)23(25)26/h4-11H,1-3H3,(H,21,24).
What are the key properties of N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide?
N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 366.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 2016237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).