N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline

C22H16FN5O4 — CID 126232582

IUPACN-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16FN5O4/c23-18-3-1-2-16(11-18)14-26-9-8-17-10-15(4-7-21(17)26)13-24-25-20-6-5-19(27(29)30)12-22(20)28(31)32/h1-13,25H,14H2/b24-13+
InChIKeyNKBBGVXQXDOKHI-ZMOGYAJESA-N
MW433.40 g/mol
LogP5.09
Rot. Bonds7

About N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline

N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 126232582) has the molecular formula C22H16FN5O4 and a molecular weight of 433.40 g/mol. Its IUPAC name is N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID126232582
Molecular FormulaC22H16FN5O4
Molecular Weight433.40 g/mol
Exact Mass433.12
IUPAC NameN-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16FN5O4/c23-18-3-1-2-16(11-18)14-26-9-8-17-10-15(4-7-21(17)26)13-24-25-20-6-5-19(27(29)30)12-22(20)28(31)32/h1-13,25H,14H2/b24-13+
InChIKeyNKBBGVXQXDOKHI-ZMOGYAJESA-N
XLogP5.09
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 55.09
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'}

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Related Compounds

[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]urea
CID 126247362
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-hydroxybenzamide
CID 4273821
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126251507
2-bromo-N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]benzamide
CID 126237991
N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126241100
N-(4-chlorophenyl)-1-[1-[(3-fluorophenyl)methyl]indol-5-yl]methanimine
CID 126249418
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126218763
5-fluoro-1-[(3-fluorophenyl)methyl]indole
CID 63852171
1-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-naphthalen-2-ylmethanimine
CID 126245022

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline (CID 126232582) is N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is NKBBGVXQXDOKHI-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H16FN5O4/c23-18-3-1-2-16(11-18)14-26-9-8-17-10-15(4-7-21(17)26)13-24-25-20-6-5-19(27(29)30)12-22(20)28(31)32/h1-13,25H,14H2/b24-13+.
What are the key properties of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline?
N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 433.40 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 126232582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).