N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline

C17H16N4O2 — CID 110506443

IUPACN-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
SMILESCCn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H16N4O2/c1-2-20-12-13(16-5-3-4-6-17(16)20)11-18-19-14-7-9-15(10-8-14)21(22)23/h3-12,19H,2H2,1H3/b18-11+
InChIKeyRMRWLDJRLIXFGZ-WOJGMQOQSA-N
MW308.34 g/mol
LogP4.02
Rot. Bonds5

About N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline

N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline (PubChem CID 110506443) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
PubChem CID110506443
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
SMILESCCn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H16N4O2/c1-2-20-12-13(16-5-3-4-6-17(16)20)11-18-19-14-7-9-15(10-8-14)21(22)23/h3-12,19H,2H2,1H3/b18-11+
InChIKeyRMRWLDJRLIXFGZ-WOJGMQOQSA-N
XLogP4.02
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396981
3-chloro-N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-methylaniline
CID 110506575
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine
CID 3729141
2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile
CID 126381062
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline
CID 56693529
1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 3515922
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126218763
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
CID 27235822

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline (CID 110506443) is N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline is CCn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline?
The InChIKey is RMRWLDJRLIXFGZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-2-20-12-13(16-5-3-4-6-17(16)20)11-18-19-14-7-9-15(10-8-14)21(22)23/h3-12,19H,2H2,1H3/b18-11+.
What are the key properties of N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline?
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline has a molecular weight of 308.34 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 110506443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).