N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline

C19H18ClN5O4 — CID 6064515

IUPACN-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline
SMILESCCCCn1c(Cl)c(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H18ClN5O4/c1-2-3-10-23-17-7-5-4-6-14(17)15(19(23)20)12-21-22-16-9-8-13(24(26)27)11-18(16)25(28)29/h4-9,11-12,22H,2-3,10H2,1H3/b21-12-
InChIKeySCWQTJJXQGPSDB-MTJSOVHGSA-N
MW415.84 g/mol
LogP5.36
Rot. Bonds8

About N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline

N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 6064515) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline
PubChem CID6064515
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC NameN-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline
SMILESCCCCn1c(Cl)c(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H18ClN5O4/c1-2-3-10-23-17-7-5-4-6-14(17)15(19(23)20)12-21-22-16-9-8-13(24(26)27)11-18(16)25(28)29/h4-9,11-12,22H,2-3,10H2,1H3/b21-12-
InChIKeySCWQTJJXQGPSDB-MTJSOVHGSA-N
XLogP5.36
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline 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

N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
4-methylsulfonyl-N-[(E)-[9-[10-[3-[(E)-[(4-methylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]carbazol-3-yl]methylideneamino]-2-nitroaniline
CID 21063390
N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 4072194
N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074171
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
CID 42994998
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,4-dinitroaniline
CID 6132068
4-chloro-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3,5-dimethyl-6-nitrophenol
CID 136782887
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126218763
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3920940
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
CID 135411855

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline (CID 6064515) is N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline is CCCCn1c(Cl)c(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is SCWQTJJXQGPSDB-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-2-3-10-23-17-7-5-4-6-14(17)15(19(23)20)12-21-22-16-9-8-13(24(26)27)11-18(16)25(28)29/h4-9,11-12,22H,2-3,10H2,1H3/b21-12-.
What are the key properties of N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline?
N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 415.84 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 6064515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).