5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole

C29H27BrN4 — CID 58882249

IUPAC5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole
SMILESBrc1ccc2[nH]cc(-c3nc(-c4ccccc4)c(-c4ccc(CN5CCCCC5)cc4)[nH]3)c2c1
InChIInChI=1S/C29H27BrN4/c30-23-13-14-26-24(17-23)25(18-31-26)29-32-27(21-7-3-1-4-8-21)28(33-29)22-11-9-20(10-12-22)19-34-15-5-2-6-16-34/h1,3-4,7-14,17-18,31H,2,5-6,15-16,19H2,(H,32,33)
InChIKeySKMPUMADOSNYSH-UHFFFAOYSA-N
MW511.47 g/mol
LogP7.64
Rot. Bonds5

About 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole

5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole (PubChem CID 58882249) has the molecular formula C29H27BrN4 and a molecular weight of 511.47 g/mol. Its IUPAC name is 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole
PubChem CID58882249
Molecular FormulaC29H27BrN4
Molecular Weight511.47 g/mol
Exact Mass510.14
IUPAC Name5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole
SMILESBrc1ccc2[nH]cc(-c3nc(-c4ccccc4)c(-c4ccc(CN5CCCCC5)cc4)[nH]3)c2c1
InChIInChI=1S/C29H27BrN4/c30-23-13-14-26-24(17-23)25(18-31-26)29-32-27(21-7-3-1-4-8-21)28(33-29)22-11-9-20(10-12-22)19-34-15-5-2-6-16-34/h1,3-4,7-14,17-18,31H,2,5-6,15-16,19H2,(H,32,33)
InChIKeySKMPUMADOSNYSH-UHFFFAOYSA-N
XLogP7.64
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole?
The IUPAC name of 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole (CID 58882249) is 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole?
The canonical SMILES for 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole is Brc1ccc2[nH]cc(-c3nc(-c4ccccc4)c(-c4ccc(CN5CCCCC5)cc4)[nH]3)c2c1.
What is the InChIKey of 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole?
The InChIKey is SKMPUMADOSNYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4/c30-23-13-14-26-24(17-23)25(18-31-26)29-32-27(21-7-3-1-4-8-21)28(33-29)22-11-9-20(10-12-22)19-34-15-5-2-6-16-34/h1,3-4,7-14,17-18,31H,2,5-6,15-16,19H2,(H,32,33).
What are the key properties of 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole?
5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole has a molecular weight of 511.47 g/mol, XLogP of 7.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-phenyl-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-indole is sourced from PubChem (CID 58882249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).