bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)

C96H68F12N8O8 — CID 139051028

IUPACbis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@]1(O)c1c[nH]c2ccccc12
InChIInChI=1S/4C24H17F3N2O2/c4*25-24(26,27)18-11-6-10-17-21(18)29(14-15-7-2-1-3-8-15)22(30)23(17,31)19-13-28-20-12-5-4-9-16(19)20/h4*1-13,28,31H,14H2/t4*23-/m1100/s1
InChIKeyQITBUQJQOCGYHJ-OHOICXAGSA-N
MW1689.62 g/mol
LogP19.88
Rot. Bonds12

About bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)

bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one) (PubChem CID 139051028) has the molecular formula C96H68F12N8O8 and a molecular weight of 1689.62 g/mol. Its IUPAC name is bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one).

Molecular Properties

Compound Namebis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)
PubChem CID139051028
Molecular FormulaC96H68F12N8O8
Molecular Weight1689.62 g/mol
Exact Mass1688.50
IUPAC Namebis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)
SMILESO=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@]1(O)c1c[nH]c2ccccc12
InChIInChI=1S/4C24H17F3N2O2/c4*25-24(26,27)18-11-6-10-17-21(18)29(14-15-7-2-1-3-8-15)22(30)23(17,31)19-13-28-20-12-5-4-9-16(19)20/h4*1-13,28,31H,14H2/t4*23-/m1100/s1
InChIKeyQITBUQJQOCGYHJ-OHOICXAGSA-N
XLogP19.88
TPSA225.32 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.62
LogP ≤ 519.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

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1'-(2,4-dimethylbenzyl)-3'-hydroxy-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one
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Frequently Asked Questions

What is the IUPAC name of bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)?
The IUPAC name of bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one) (CID 139051028) is bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one).
What is the SMILES notation for bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)?
The canonical SMILES for bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one) is O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@]1(O)c1c[nH]c2ccccc12.O=C1N(Cc2ccccc2)c2c(C(F)(F)F)cccc2[C@]1(O)c1c[nH]c2ccccc12.
What is the InChIKey of bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)?
The InChIKey is QITBUQJQOCGYHJ-OHOICXAGSA-N. The full InChI is InChI=1S/4C24H17F3N2O2/c4*25-24(26,27)18-11-6-10-17-21(18)29(14-15-7-2-1-3-8-15)22(30)23(17,31)19-13-28-20-12-5-4-9-16(19)20/h4*1-13,28,31H,14H2/t4*23-/m1100/s1.
What are the key properties of bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one)?
bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one) has a molecular weight of 1689.62 g/mol, XLogP of 19.88, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one);bis((3S)-1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-(trifluoromethyl)indol-2-one) is sourced from PubChem (CID 139051028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).