3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C32H23F3N2O2 — CID 90682149

IUPAC3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C(F)(F)F)cc6)c5c4)cc32)c1
InChIInChI=1S/C32H23F3N2O2/c33-32(34,35)28-10-4-21(5-11-28)19-36-14-12-23-6-8-25(17-29(23)36)26-9-7-24-13-15-37(30(24)18-26)20-22-2-1-3-27(16-22)31(38)39/h1-18H,19-20H2,(H,38,39)
InChIKeyMGVHVQSZAIHMQG-UHFFFAOYSA-N
MW524.54 g/mol
LogP8.08
Rot. Bonds6

About 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682149) has the molecular formula C32H23F3N2O2 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682149
Molecular FormulaC32H23F3N2O2
Molecular Weight524.54 g/mol
Exact Mass524.17
IUPAC Name3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C(F)(F)F)cc6)c5c4)cc32)c1
InChIInChI=1S/C32H23F3N2O2/c33-32(34,35)28-10-4-21(5-11-28)19-36-14-12-23-6-8-25(17-29(23)36)26-9-7-24-13-15-37(30(24)18-26)20-22-2-1-3-27(16-22)31(38)39/h1-18H,19-20H2,(H,38,39)
InChIKeyMGVHVQSZAIHMQG-UHFFFAOYSA-N
XLogP8.08
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682149) is 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(C(F)(F)F)cc6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is MGVHVQSZAIHMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N2O2/c33-32(34,35)28-10-4-21(5-11-28)19-36-14-12-23-6-8-25(17-29(23)36)26-9-7-24-13-15-37(30(24)18-26)20-22-2-1-3-27(16-22)31(38)39/h1-18H,19-20H2,(H,38,39).
What are the key properties of 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 524.54 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).