1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole

C31H23F3N2O — CID 56851770

IUPAC1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
SMILESFC(F)(F)Oc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc32)cc1
InChIInChI=1S/C31H23F3N2O/c32-31(33,34)37-28-12-6-23(7-13-28)21-36-17-15-25-9-11-27(19-30(25)36)26-10-8-24-14-16-35(29(24)18-26)20-22-4-2-1-3-5-22/h1-19H,20-21H2
InChIKeyKNZPFSORNIUNNV-UHFFFAOYSA-N
MW496.53 g/mol
LogP8.26
Rot. Bonds6

About 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole

1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole (PubChem CID 56851770) has the molecular formula C31H23F3N2O and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole.

Molecular Properties

Compound Name1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
PubChem CID56851770
Molecular FormulaC31H23F3N2O
Molecular Weight496.53 g/mol
Exact Mass496.18
IUPAC Name1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole
SMILESFC(F)(F)Oc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc32)cc1
InChIInChI=1S/C31H23F3N2O/c32-31(33,34)37-28-12-6-23(7-13-28)21-36-17-15-25-9-11-27(19-30(25)36)26-10-8-24-14-16-35(29(24)18-26)20-22-4-2-1-3-5-22/h1-19H,20-21H2
InChIKeyKNZPFSORNIUNNV-UHFFFAOYSA-N
XLogP8.26
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole?
The IUPAC name of 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole (CID 56851770) is 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole.
What is the SMILES notation for 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole?
The canonical SMILES for 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole is FC(F)(F)Oc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc32)cc1.
What is the InChIKey of 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole?
The InChIKey is KNZPFSORNIUNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O/c32-31(33,34)37-28-12-6-23(7-13-28)21-36-17-15-25-9-11-27(19-30(25)36)26-10-8-24-14-16-35(29(24)18-26)20-22-4-2-1-3-5-22/h1-19H,20-21H2.
What are the key properties of 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole?
1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole has a molecular weight of 496.53 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indole is sourced from PubChem (CID 56851770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).