1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole

C24H18N4O2 — CID 1016389

IUPAC1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole
SMILESCn1cc(-c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)c2ccccc21
InChIInChI=1S/C24H18N4O2/c1-27-15-20(19-9-5-6-10-21(19)27)24-25-22(16-7-3-2-4-8-16)23(26-24)17-11-13-18(14-12-17)28(29)30/h2-15H,1H3,(H,25,26)
InChIKeyIBKMZVSKGOYLAO-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.81
Rot. Bonds4

About 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole

1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole (PubChem CID 1016389) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole.

Molecular Properties

Compound Name1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole
PubChem CID1016389
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole
SMILESCn1cc(-c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)c2ccccc21
InChIInChI=1S/C24H18N4O2/c1-27-15-20(19-9-5-6-10-21(19)27)24-25-22(16-7-3-2-4-8-16)23(26-24)17-11-13-18(14-12-17)28(29)30/h2-15H,1H3,(H,25,26)
InChIKeyIBKMZVSKGOYLAO-UHFFFAOYSA-N
XLogP5.81
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole?
The IUPAC name of 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole (CID 1016389) is 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole.
What is the SMILES notation for 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole?
The canonical SMILES for 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole is Cn1cc(-c2nc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole?
The InChIKey is IBKMZVSKGOYLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c1-27-15-20(19-9-5-6-10-21(19)27)24-25-22(16-7-3-2-4-8-16)23(26-24)17-11-13-18(14-12-17)28(29)30/h2-15H,1H3,(H,25,26).
What are the key properties of 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole?
1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole has a molecular weight of 394.43 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]indole is sourced from PubChem (CID 1016389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).