N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C24H19F3N4O2 — CID 126074171

IUPACN-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1c(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C24H19F3N4O2/c1-16-20(14-28-29-21-12-11-18(24(25,26)27)13-23(21)31(32)33)19-9-5-6-10-22(19)30(16)15-17-7-3-2-4-8-17/h2-14,29H,15H2,1H3/b28-14-
InChIKeyPYHIFIJWQKKUBH-MUXKCCDJSA-N
MW452.44 g/mol
LogP6.37
Rot. Bonds6

About N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126074171) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126074171
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC NameN-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1c(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C24H19F3N4O2/c1-16-20(14-28-29-21-12-11-18(24(25,26)27)13-23(21)31(32)33)19-9-5-6-10-22(19)30(16)15-17-7-3-2-4-8-17/h2-14,29H,15H2,1H3/b28-14-
InChIKeyPYHIFIJWQKKUBH-MUXKCCDJSA-N
XLogP6.37
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 56.37
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'}

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Related Compounds

ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126109455
5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 17311301
methyl 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395958
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099948
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline
CID 126105314
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
(4-fluorophenyl)-[2-methyl-1-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indolizin-3-yl]methanone
CID 4638945
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015
N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074798
N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 6064515
4-[2-[(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3879668

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126074171) is N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is Cc1c(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1.
What is the InChIKey of N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is PYHIFIJWQKKUBH-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-16-20(14-28-29-21-12-11-18(24(25,26)27)13-23(21)31(32)33)19-9-5-6-10-22(19)30(16)15-17-7-3-2-4-8-17/h2-14,29H,15H2,1H3/b28-14-.
What are the key properties of N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 452.44 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126074171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).