5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole

C23H16BrCl2N3 — CID 89277531

IUPAC5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole
SMILESClc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2C2=CCC(Cl)C=C2)cc1
InChIInChI=1S/C23H16BrCl2N3/c24-15-5-10-20-18(11-15)19(12-27-20)23-28-21(13-1-6-16(25)7-2-13)22(29-23)14-3-8-17(26)9-4-14/h1-8,10-12,17,27H,9H2,(H,28,29)
InChIKeyRPQBSMHWSBSIHZ-UHFFFAOYSA-N
MW485.21 g/mol
LogP7.59
Rot. Bonds3

About 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole

5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole (PubChem CID 89277531) has the molecular formula C23H16BrCl2N3 and a molecular weight of 485.21 g/mol. Its IUPAC name is 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole
PubChem CID89277531
Molecular FormulaC23H16BrCl2N3
Molecular Weight485.21 g/mol
Exact Mass482.99
IUPAC Name5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole
SMILESClc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2C2=CCC(Cl)C=C2)cc1
InChIInChI=1S/C23H16BrCl2N3/c24-15-5-10-20-18(11-15)19(12-27-20)23-28-21(13-1-6-16(25)7-2-13)22(29-23)14-3-8-17(26)9-4-14/h1-8,10-12,17,27H,9H2,(H,28,29)
InChIKeyRPQBSMHWSBSIHZ-UHFFFAOYSA-N
XLogP7.59
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.21
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole?
The IUPAC name of 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole (CID 89277531) is 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole?
The canonical SMILES for 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole is Clc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2C2=CCC(Cl)C=C2)cc1.
What is the InChIKey of 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole?
The InChIKey is RPQBSMHWSBSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2N3/c24-15-5-10-20-18(11-15)19(12-27-20)23-28-21(13-1-6-16(25)7-2-13)22(29-23)14-3-8-17(26)9-4-14/h1-8,10-12,17,27H,9H2,(H,28,29).
What are the key properties of 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole?
5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole has a molecular weight of 485.21 g/mol, XLogP of 7.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[5-(4-chlorocyclohexa-1,5-dien-1-yl)-4-(4-chlorophenyl)-1H-imidazol-2-yl]-1H-indole is sourced from PubChem (CID 89277531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).