1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole

C37H28BrF3N2O — CID 160501638

IUPAC1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole
SMILESBrc1ccc2ccn(Cc3ccccc3)c2c1.FC(F)(F)Oc1ccc(-c2ccc3ccn(Cc4ccccc4)c3c2)cc1
InChIInChI=1S/C22H16F3NO.C15H12BrN/c23-22(24,25)27-20-10-8-17(9-11-20)19-7-6-18-12-13-26(21(18)14-19)15-16-4-2-1-3-5-16;16-14-7-6-13-8-9-17(15(13)10-14)11-12-4-2-1-3-5-12/h1-14H,15H2;1-10H,11H2
InChIKeyQRVYTOFINJJZFH-UHFFFAOYSA-N
MW653.54 g/mol
LogP10.71
Rot. Bonds6

About 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole

1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 160501638) has the molecular formula C37H28BrF3N2O and a molecular weight of 653.54 g/mol. Its IUPAC name is 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole
PubChem CID160501638
Molecular FormulaC37H28BrF3N2O
Molecular Weight653.54 g/mol
Exact Mass652.13
IUPAC Name1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole
SMILESBrc1ccc2ccn(Cc3ccccc3)c2c1.FC(F)(F)Oc1ccc(-c2ccc3ccn(Cc4ccccc4)c3c2)cc1
InChIInChI=1S/C22H16F3NO.C15H12BrN/c23-22(24,25)27-20-10-8-17(9-11-20)19-7-6-18-12-13-26(21(18)14-19)15-16-4-2-1-3-5-16;16-14-7-6-13-8-9-17(15(13)10-14)11-12-4-2-1-3-5-12/h1-14H,15H2;1-10H,11H2
InChIKeyQRVYTOFINJJZFH-UHFFFAOYSA-N
XLogP10.71
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.54
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851768
1-[(2-Fluorophenyl)methyl]-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indole
CID 56851798
2-[4-[(Z)-2-[3-[(4-bromophenyl)-[5-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]methyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172446936
2-[4-[(E)-2-[3-[(4-bromophenyl)-[5-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]methyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172471615
1-[[4-(Trifluoromethoxy)phenyl]methyl]-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851718
1-[[3-(Trifluoromethoxy)phenyl]methyl]-6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851724
1-Benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
CID 56851770
1-[(3-Fluorophenyl)methyl]-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indole
CID 56851799
1-[(4-Fluorophenyl)methyl]-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]indole
CID 56851802
1-Benzyl-3-[4-(trifluoromethoxy)phenyl]indole
CID 70702179
5-Bromo-3-[[5-bromo-1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]indole
CID 73346254
5-bromo-3-[(5-bromo-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 102253788

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole (CID 160501638) is 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole is Brc1ccc2ccn(Cc3ccccc3)c2c1.FC(F)(F)Oc1ccc(-c2ccc3ccn(Cc4ccccc4)c3c2)cc1.
What is the InChIKey of 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is QRVYTOFINJJZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO.C15H12BrN/c23-22(24,25)27-20-10-8-17(9-11-20)19-7-6-18-12-13-26(21(18)14-19)15-16-4-2-1-3-5-16;16-14-7-6-13-8-9-17(15(13)10-14)11-12-4-2-1-3-5-12/h1-14H,15H2;1-10H,11H2.
What are the key properties of 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole?
1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 653.54 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-bromoindole;1-benzyl-6-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 160501638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).