(E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine

C25H20N6O3 — CID 135440157

IUPAC(E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine
SMILESCc1cc(C)c2[nH]c(-c3[nH]ncc3/C=N/N=C/c3ccc([N+](=O)[O-])o3)c(-c3ccccc3)c2c1
InChIInChI=1S/C25H20N6O3/c1-15-10-16(2)23-20(11-15)22(17-6-4-3-5-7-17)25(29-23)24-18(13-28-30-24)12-26-27-14-19-8-9-21(34-19)31(32)33/h3-14,29H,1-2H3,(H,28,30)/b26-12+,27-14+
InChIKeyKJIXSKGNUDUNDL-DKIJSDHTSA-N
MW452.47 g/mol
LogP5.80
Rot. Bonds6

About (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine

(E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine (PubChem CID 135440157) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine
PubChem CID135440157
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name(E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine
SMILESCc1cc(C)c2[nH]c(-c3[nH]ncc3/C=N/N=C/c3ccc([N+](=O)[O-])o3)c(-c3ccccc3)c2c1
InChIInChI=1S/C25H20N6O3/c1-15-10-16(2)23-20(11-15)22(17-6-4-3-5-7-17)25(29-23)24-18(13-28-30-24)12-26-27-14-19-8-9-21(34-19)31(32)33/h3-14,29H,1-2H3,(H,28,30)/b26-12+,27-14+
InChIKeyKJIXSKGNUDUNDL-DKIJSDHTSA-N
XLogP5.80
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,6-dimethyl-N-[(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
CID 44537065
2,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinolin-4-amine
CID 45480983
N-[(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide
CID 70128733
3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide
CID 70129825
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 70130696
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide
CID 88160675
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1H-indole-2-carboxamide
CID 88161374
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-phenyl-1H-indole-2-carboxamide
CID 88161853
2-(1,2-Dihydro-3H-pyrazol-3-ylidene)-N-(4-methoxyphenyl)-2H-indole-5-carboxamide
CID 135508415
2,5-dimethyl-N-(1,4,5,10-tetrahydropyrazolo[5,4-a]carbazol-7-yl)furan-3-carboxamide
CID 136396443
N-[(5-nitrofuran-2-yl)methylideneamino]-9H-carbazole-4-carboxamide
CID 153746236
5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole
CID 157225242

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine?
The IUPAC name of (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine (CID 135440157) is (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine.
What is the SMILES notation for (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine?
The canonical SMILES for (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine is Cc1cc(C)c2[nH]c(-c3[nH]ncc3/C=N/N=C/c3ccc([N+](=O)[O-])o3)c(-c3ccccc3)c2c1.
What is the InChIKey of (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine?
The InChIKey is KJIXSKGNUDUNDL-DKIJSDHTSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-15-10-16(2)23-20(11-15)22(17-6-4-3-5-7-17)25(29-23)24-18(13-28-30-24)12-26-27-14-19-8-9-21(34-19)31(32)33/h3-14,29H,1-2H3,(H,28,30)/b26-12+,27-14+.
What are the key properties of (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine?
(E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine has a molecular weight of 452.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine is sourced from PubChem (CID 135440157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).