1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole

C25H18BrN3O2 — CID 162005964

IUPAC1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole
SMILESBrc1cccc(-c2ccccc2)c1.O=[N+]([O-])c1cnccc1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C13H9N3O2.C12H9Br/c17-16(18)13-8-14-5-4-11(13)10-2-1-9-3-6-15-12(9)7-10;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-8,15H;1-9H
InChIKeyYSVMJSOQOXOLFI-UHFFFAOYSA-N
MW472.34 g/mol
LogP7.25
Rot. Bonds3

About 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole

1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole (PubChem CID 162005964) has the molecular formula C25H18BrN3O2 and a molecular weight of 472.34 g/mol. Its IUPAC name is 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole.

Molecular Properties

Compound Name1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole
PubChem CID162005964
Molecular FormulaC25H18BrN3O2
Molecular Weight472.34 g/mol
Exact Mass471.06
IUPAC Name1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole
SMILESBrc1cccc(-c2ccccc2)c1.O=[N+]([O-])c1cnccc1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C13H9N3O2.C12H9Br/c17-16(18)13-8-14-5-4-11(13)10-2-1-9-3-6-15-12(9)7-10;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-8,15H;1-9H
InChIKeyYSVMJSOQOXOLFI-UHFFFAOYSA-N
XLogP7.25
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
6-pyridin-4-yl-1H-indole
CID 46315865
3-(3-nitro-4-pyridinyl)benzonitrile
CID 131871869
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418
1-bromo-3-(trifluoromethyl)benzene;5-(2-nitrophenyl)-1H-indole;5-(2-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]indole
CID 160810247
5-nitro-7-(4-phenylphenyl)-1H-indole
CID 90152990
1-bromo-3-phenylbenzene
CID 16449
4-(3-bromophenyl)-3-ethylpyridine
CID 118884339
2-(1H-indol-6-yl)-6-(6-phenyl-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 10048048
2-[4-(3-bromophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90135790

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole?
The IUPAC name of 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole (CID 162005964) is 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole.
What is the SMILES notation for 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole?
The canonical SMILES for 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole is Brc1cccc(-c2ccccc2)c1.O=[N+]([O-])c1cnccc1-c1ccc2cc[nH]c2c1.
What is the InChIKey of 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole?
The InChIKey is YSVMJSOQOXOLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2.C12H9Br/c17-16(18)13-8-14-5-4-11(13)10-2-1-9-3-6-15-12(9)7-10;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-8,15H;1-9H.
What are the key properties of 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole?
1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole has a molecular weight of 472.34 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-phenylbenzene;6-(3-nitro-4-pyridinyl)-1H-indole is sourced from PubChem (CID 162005964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).