N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C25H18N4O4 — CID 124528135

IUPACN-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)c1cc2ccccc2o1
InChIInChI=1S/C25H18N4O4/c30-25(24-13-18-5-1-4-8-23(18)33-24)27-26-14-19-16-28(22-7-3-2-6-21(19)22)15-17-9-11-20(12-10-17)29(31)32/h1-14,16H,15H2,(H,27,30)/b26-14+
InChIKeyNAHRMRHLNYEMIV-VULFUBBASA-N
MW438.44 g/mol
LogP5.11
Rot. Bonds6

About N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 124528135) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID124528135
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC NameN-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)c1cc2ccccc2o1
InChIInChI=1S/C25H18N4O4/c30-25(24-13-18-5-1-4-8-23(18)33-24)27-26-14-19-16-28(22-7-3-2-6-21(19)22)15-17-9-11-20(12-10-17)29(31)32/h1-14,16H,15H2,(H,27,30)/b26-14+
InChIKeyNAHRMRHLNYEMIV-VULFUBBASA-N
XLogP5.11
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
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

N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3919047
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
CID 126222273
N-[(Z)-(4-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5418856
5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 3523460
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 3968013
2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126303432
methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396981
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126218763

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 124528135) is N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12)c1cc2ccccc2o1.
What is the InChIKey of N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is NAHRMRHLNYEMIV-VULFUBBASA-N. The full InChI is InChI=1S/C25H18N4O4/c30-25(24-13-18-5-1-4-8-23(18)33-24)27-26-14-19-16-28(22-7-3-2-6-21(19)22)15-17-9-11-20(12-10-17)29(31)32/h1-14,16H,15H2,(H,27,30)/b26-14+.
What are the key properties of N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 124528135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).