5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole

C39H47Br2FN2 — CID 73353817

IUPAC5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole
SMILESCCCCCCCCn1cc(C(c2ccc(F)cc2)c2cn(CCCCCCCC)c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/C39H47Br2FN2/c1-3-5-7-9-11-13-23-43-27-35(33-25-30(40)17-21-37(33)43)39(29-15-19-32(42)20-16-29)36-28-44(24-14-12-10-8-6-4-2)38-22-18-31(41)26-34(36)38/h15-22,25-28,39H,3-14,23-24H2,1-2H3
InChIKeySWZSKWTVAIWWJW-UHFFFAOYSA-N
MW722.62 g/mol
LogP13.16
Rot. Bonds17

About 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole

5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole (PubChem CID 73353817) has the molecular formula C39H47Br2FN2 and a molecular weight of 722.62 g/mol. Its IUPAC name is 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole.

Molecular Properties

Compound Name5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole
PubChem CID73353817
Molecular FormulaC39H47Br2FN2
Molecular Weight722.62 g/mol
Exact Mass720.21
IUPAC Name5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole
SMILESCCCCCCCCn1cc(C(c2ccc(F)cc2)c2cn(CCCCCCCC)c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/C39H47Br2FN2/c1-3-5-7-9-11-13-23-43-27-35(33-25-30(40)17-21-37(33)43)39(29-15-19-32(42)20-16-29)36-28-44(24-14-12-10-8-6-4-2)38-22-18-31(41)26-34(36)38/h15-22,25-28,39H,3-14,23-24H2,1-2H3
InChIKeySWZSKWTVAIWWJW-UHFFFAOYSA-N
XLogP13.16
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.62
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole?
The IUPAC name of 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole (CID 73353817) is 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole.
What is the SMILES notation for 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole?
The canonical SMILES for 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole is CCCCCCCCn1cc(C(c2ccc(F)cc2)c2cn(CCCCCCCC)c3ccc(Br)cc23)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole?
The InChIKey is SWZSKWTVAIWWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47Br2FN2/c1-3-5-7-9-11-13-23-43-27-35(33-25-30(40)17-21-37(33)43)39(29-15-19-32(42)20-16-29)36-28-44(24-14-12-10-8-6-4-2)38-22-18-31(41)26-34(36)38/h15-22,25-28,39H,3-14,23-24H2,1-2H3.
What are the key properties of 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole?
5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole has a molecular weight of 722.62 g/mol, XLogP of 13.16, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(5-bromo-1-octylindol-3-yl)-(4-fluorophenyl)methyl]-1-octylindole is sourced from PubChem (CID 73353817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).