3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C32H23F3N2O3 — CID 155531583

IUPAC3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(OC(F)(F)F)c6)c5c4)cc32)c1
InChIInChI=1S/C32H23F3N2O3/c33-32(34,35)40-28-6-2-4-22(16-28)20-37-14-12-24-8-10-26(18-30(24)37)25-9-7-23-11-13-36(29(23)17-25)19-21-3-1-5-27(15-21)31(38)39/h1-18H,19-20H2,(H,38,39)
InChIKeyVPCDGBHJFMXPOL-UHFFFAOYSA-N
MW540.54 g/mol
LogP7.96
Rot. Bonds7

About 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 155531583) has the molecular formula C32H23F3N2O3 and a molecular weight of 540.54 g/mol. Its IUPAC name is 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID155531583
Molecular FormulaC32H23F3N2O3
Molecular Weight540.54 g/mol
Exact Mass540.17
IUPAC Name3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(OC(F)(F)F)c6)c5c4)cc32)c1
InChIInChI=1S/C32H23F3N2O3/c33-32(34,35)40-28-6-2-4-22(16-28)20-37-14-12-24-8-10-26(18-30(24)37)25-9-7-23-11-13-36(29(23)17-25)19-21-3-1-5-27(15-21)31(38)39/h1-18H,19-20H2,(H,38,39)
InChIKeyVPCDGBHJFMXPOL-UHFFFAOYSA-N
XLogP7.96
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 155531583) is 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(OC(F)(F)F)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is VPCDGBHJFMXPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N2O3/c33-32(34,35)40-28-6-2-4-22(16-28)20-37-14-12-24-8-10-26(18-30(24)37)25-9-7-23-11-13-36(29(23)17-25)19-21-3-1-5-27(15-21)31(38)39/h1-18H,19-20H2,(H,38,39).
What are the key properties of 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 540.54 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[[3-(trifluoromethoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155531583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).