N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline

C26H19N5O4 — CID 126218763

IUPACN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C26H19N5O4/c32-30(33)22-11-12-24(26(14-22)31(34)35)28-27-15-21-17-29(25-8-4-3-7-23(21)25)16-18-9-10-19-5-1-2-6-20(19)13-18/h1-15,17,28H,16H2/b27-15+
InChIKeyQZVUDMCSQBTRQK-JFLMPSFJSA-N
MW465.47 g/mol
LogP6.11
Rot. Bonds7

About N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline

N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 126218763) has the molecular formula C26H19N5O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID126218763
Molecular FormulaC26H19N5O4
Molecular Weight465.47 g/mol
Exact Mass465.14
IUPAC NameN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C26H19N5O4/c32-30(33)22-11-12-24(26(14-22)31(34)35)28-27-15-21-17-29(25-8-4-3-7-23(21)25)16-18-9-10-19-5-1-2-6-20(19)13-18/h1-15,17,28H,16H2/b27-15+
InChIKeyQZVUDMCSQBTRQK-JFLMPSFJSA-N
XLogP6.11
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
CID 126222273
4-bromo-N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]aniline
CID 126209271
5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 17311301
2-(2-nitrophenyl)-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 3954599
methyl 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395958
N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124528135
5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 3523460
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
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
CID 135411855
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline (CID 126218763) is N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is QZVUDMCSQBTRQK-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H19N5O4/c32-30(33)22-11-12-24(26(14-22)31(34)35)28-27-15-21-17-29(25-8-4-3-7-23(21)25)16-18-9-10-19-5-1-2-6-20(19)13-18/h1-15,17,28H,16H2/b27-15+.
What are the key properties of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline?
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 465.47 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 126218763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).