4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol

C23H18BrN3O2 — CID 143655561

IUPAC4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2C2=CCCC=C2)cc1O
InChIInChI=1S/C23H18BrN3O2/c24-15-7-8-18-16(11-15)17(12-25-18)23-26-21(13-4-2-1-3-5-13)22(27-23)14-6-9-19(28)20(29)10-14/h2,4-12,25,28-29H,1,3H2,(H,26,27)
InChIKeyLGGHPWSLBHHCCN-UHFFFAOYSA-N
MW448.32 g/mol
LogP6.13
Rot. Bonds3

About 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol

4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol (PubChem CID 143655561) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol
PubChem CID143655561
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2C2=CCCC=C2)cc1O
InChIInChI=1S/C23H18BrN3O2/c24-15-7-8-18-16(11-15)17(12-25-18)23-26-21(13-4-2-1-3-5-13)22(27-23)14-6-9-19(28)20(29)10-14/h2,4-12,25,28-29H,1,3H2,(H,26,27)
InChIKeyLGGHPWSLBHHCCN-UHFFFAOYSA-N
XLogP6.13
TPSA84.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 11180628
4-[2-(5-bromo-1H-indol-3-yl)-5-(4-nitrosophenyl)-1H-imidazol-4-yl]phenol
CID 143047836
3-[4,5-bis(3-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 58875260
4-[3-(3,4-dihydroxyphenyl)-1H-indol-5-yl]benzene-1,2-diol
CID 73426325
5-bromo-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole
CID 58319592
2-amino-N-[3-[2-(5-bromo-1H-indol-3-yl)-5-phenyl-1H-imidazol-4-yl]phenyl]acetamide
CID 58882280
3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-2-methyl-1H-indole;5-bromo-3-(4,5-dipyridin-2-yl-1H-imidazol-2-yl)-1H-indole;3-(4,5-dipyridin-2-yl-1H-imidazol-2-yl)-2-methyl-1H-indole
CID 158769518
2-(5-cyclohexa-1,5-dien-1-yl-1H-indol-3-yl)acetic acid
CID 167159476
2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925301
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;ethane
CID 143047895
5-bromo-3-(4-chlorophenyl)-1H-indole
CID 132595154
4-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]phenol;3-[4,5-bis(3-chlorophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;5-bromo-3-(4,5-dithiophen-2-yl-1H-imidazol-2-yl)-1H-indole;5-bromo-3-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-1H-indole
CID 157395864

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol (CID 143655561) is 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2C2=CCCC=C2)cc1O.
What is the InChIKey of 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol?
The InChIKey is LGGHPWSLBHHCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c24-15-7-8-18-16(11-15)17(12-25-18)23-26-21(13-4-2-1-3-5-13)22(27-23)14-6-9-19(28)20(29)10-14/h2,4-12,25,28-29H,1,3H2,(H,26,27).
What are the key properties of 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol?
4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol has a molecular weight of 448.32 g/mol, XLogP of 6.13, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-1H-indol-3-yl)-5-cyclohexa-1,5-dien-1-yl-1H-imidazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 143655561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).