5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole

C39H31Br2FN2O2 — CID 73346254

IUPAC5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole
SMILESCOc1ccc(Cn2cc(C(c3ccc(F)cc3)c3cn(Cc4ccc(OC)cc4)c4ccc(Br)cc34)c3cc(Br)ccc32)cc1
InChIInChI=1S/C39H31Br2FN2O2/c1-45-31-13-3-25(4-14-31)21-43-23-35(33-19-28(40)9-17-37(33)43)39(27-7-11-30(42)12-8-27)36-24-44(38-18-10-29(41)20-34(36)38)22-26-5-15-32(46-2)16-6-26/h3-20,23-24,39H,21-22H2,1-2H3
InChIKeyLKIPXHQSPOMSLS-UHFFFAOYSA-N
MW738.50 g/mol
LogP10.55
Rot. Bonds9

About 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole

5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole (PubChem CID 73346254) has the molecular formula C39H31Br2FN2O2 and a molecular weight of 738.50 g/mol. Its IUPAC name is 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole.

Molecular Properties

Compound Name5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole
PubChem CID73346254
Molecular FormulaC39H31Br2FN2O2
Molecular Weight738.50 g/mol
Exact Mass736.07
IUPAC Name5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole
SMILESCOc1ccc(Cn2cc(C(c3ccc(F)cc3)c3cn(Cc4ccc(OC)cc4)c4ccc(Br)cc34)c3cc(Br)ccc32)cc1
InChIInChI=1S/C39H31Br2FN2O2/c1-45-31-13-3-25(4-14-31)21-43-23-35(33-19-28(40)9-17-37(33)43)39(27-7-11-30(42)12-8-27)36-24-44(38-18-10-29(41)20-34(36)38)22-26-5-15-32(46-2)16-6-26/h3-20,23-24,39H,21-22H2,1-2H3
InChIKeyLKIPXHQSPOMSLS-UHFFFAOYSA-N
XLogP10.55
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.50
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,6-Dibromocarbazol-9-yl)-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 9938353
N-(3-(3,6-dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-3-methoxyaniline
CID 46853447
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 118720773
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 118720779
3,3'-[(4-Methoxyphenyl) methylene]-bis-(5-bromo-1h-indole)
CID 3745174
3-[(3-bromo-4-methoxyphenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 72196381
3-[(3-bromo-4-fluorophenyl)-(5-methoxy-1H-indol-3-yl)methyl]-5-methoxy-1H-indole
CID 72196741
3-[(5-bromo-1H-indol-3-yl)-(1H-indol-3-yl)methyl]-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole
CID 145949739
(2Z)-2-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 44434978
(2Z)-2-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 44434997
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole
CID 44583479
6-Bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline
CID 44592247

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole?
The IUPAC name of 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole (CID 73346254) is 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole.
What is the SMILES notation for 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole?
The canonical SMILES for 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole is COc1ccc(Cn2cc(C(c3ccc(F)cc3)c3cn(Cc4ccc(OC)cc4)c4ccc(Br)cc34)c3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole?
The InChIKey is LKIPXHQSPOMSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31Br2FN2O2/c1-45-31-13-3-25(4-14-31)21-43-23-35(33-19-28(40)9-17-37(33)43)39(27-7-11-30(42)12-8-27)36-24-44(38-18-10-29(41)20-34(36)38)22-26-5-15-32(46-2)16-6-26/h3-20,23-24,39H,21-22H2,1-2H3.
What are the key properties of 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole?
5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole has a molecular weight of 738.50 g/mol, XLogP of 10.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole is sourced from PubChem (CID 73346254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).