3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane

C25H20BrN5O4 — CID 143047837

IUPAC3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane
SMILESCC.O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H14BrN5O4.C2H6/c24-15-5-10-20-18(11-15)19(12-25-20)23-26-21(13-1-6-16(7-2-13)28(30)31)22(27-23)14-3-8-17(9-4-14)29(32)33;1-2/h1-12,25H,(H,26,27);1-2H3
InChIKeyUAVGWBWYIMNDQI-UHFFFAOYSA-N
MW534.37 g/mol
LogP7.50
Rot. Bonds5

About 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane

3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane (PubChem CID 143047837) has the molecular formula C25H20BrN5O4 and a molecular weight of 534.37 g/mol. Its IUPAC name is 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane.

Molecular Properties

Compound Name3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane
PubChem CID143047837
Molecular FormulaC25H20BrN5O4
Molecular Weight534.37 g/mol
Exact Mass533.07
IUPAC Name3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane
SMILESCC.O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H14BrN5O4.C2H6/c24-15-5-10-20-18(11-15)19(12-25-20)23-26-21(13-1-6-16(7-2-13)28(30)31)22(27-23)14-3-8-17(9-4-14)29(32)33;1-2/h1-12,25H,(H,26,27);1-2H3
InChIKeyUAVGWBWYIMNDQI-UHFFFAOYSA-N
XLogP7.50
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.37
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

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N,N-dimethyl-4-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]aniline
CID 73354354

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane?
The IUPAC name of 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane (CID 143047837) is 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane.
What is the SMILES notation for 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane?
The canonical SMILES for 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane is CC.O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane?
The InChIKey is UAVGWBWYIMNDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN5O4.C2H6/c24-15-5-10-20-18(11-15)19(12-25-20)23-26-21(13-1-6-16(7-2-13)28(30)31)22(27-23)14-3-8-17(9-4-14)29(32)33;1-2/h1-12,25H,(H,26,27);1-2H3.
What are the key properties of 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane?
3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane has a molecular weight of 534.37 g/mol, XLogP of 7.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;ethane is sourced from PubChem (CID 143047837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).