5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole

C24H18BrN5O4 — CID 89277528

IUPAC5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole
SMILESC=C/C(=C\C=C(/C)c1nc(-c2c[nH]c3ccc(Br)cc23)[nH]c1-c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C24H18BrN5O4/c1-3-17(29(31)32)8-4-14(2)22-23(15-5-9-18(10-6-15)30(33)34)28-24(27-22)20-13-26-21-11-7-16(25)12-19(20)21/h3-13,26H,1H2,2H3,(H,27,28)/b14-4+,17-8+
InChIKeyPKXBVZJUZVXKGZ-APEGJYRSSA-N
MW520.34 g/mol
LogP6.65
Rot. Bonds7

About 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole

5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole (PubChem CID 89277528) has the molecular formula C24H18BrN5O4 and a molecular weight of 520.34 g/mol. Its IUPAC name is 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole
PubChem CID89277528
Molecular FormulaC24H18BrN5O4
Molecular Weight520.34 g/mol
Exact Mass519.05
IUPAC Name5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole
SMILESC=C/C(=C\C=C(/C)c1nc(-c2c[nH]c3ccc(Br)cc23)[nH]c1-c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C24H18BrN5O4/c1-3-17(29(31)32)8-4-14(2)22-23(15-5-9-18(10-6-15)30(33)34)28-24(27-22)20-13-26-21-11-7-16(25)12-19(20)21/h3-13,26H,1H2,2H3,(H,27,28)/b14-4+,17-8+
InChIKeyPKXBVZJUZVXKGZ-APEGJYRSSA-N
XLogP6.65
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.34
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole?
The IUPAC name of 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole (CID 89277528) is 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole?
The canonical SMILES for 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole is C=C/C(=C\C=C(/C)c1nc(-c2c[nH]c3ccc(Br)cc23)[nH]c1-c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole?
The InChIKey is PKXBVZJUZVXKGZ-APEGJYRSSA-N. The full InChI is InChI=1S/C24H18BrN5O4/c1-3-17(29(31)32)8-4-14(2)22-23(15-5-9-18(10-6-15)30(33)34)28-24(27-22)20-13-26-21-11-7-16(25)12-19(20)21/h3-13,26H,1H2,2H3,(H,27,28)/b14-4+,17-8+.
What are the key properties of 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole?
5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole has a molecular weight of 520.34 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]-1H-indole is sourced from PubChem (CID 89277528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).