2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid

C34H24F6N2O2 — CID 87856633

IUPAC2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid
SMILESCn1cc(C(C(=O)O)c2cn(C)c3ccc(-c4ccc(C(F)(F)F)cc4)cc23)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C34H24F6N2O2/c1-41-17-27(25-15-21(7-13-29(25)41)19-3-9-23(10-4-19)33(35,36)37)31(32(43)44)28-18-42(2)30-14-8-22(16-26(28)30)20-5-11-24(12-6-20)34(38,39)40/h3-18,31H,1-2H3,(H,43,44)
InChIKeyUPZBEQRTKVGRNZ-UHFFFAOYSA-N
MW606.57 g/mol
LogP9.26
Rot. Bonds5

About 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid

2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid (PubChem CID 87856633) has the molecular formula C34H24F6N2O2 and a molecular weight of 606.57 g/mol. Its IUPAC name is 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid
PubChem CID87856633
Molecular FormulaC34H24F6N2O2
Molecular Weight606.57 g/mol
Exact Mass606.17
IUPAC Name2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid
SMILESCn1cc(C(C(=O)O)c2cn(C)c3ccc(-c4ccc(C(F)(F)F)cc4)cc23)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C34H24F6N2O2/c1-41-17-27(25-15-21(7-13-29(25)41)19-3-9-23(10-4-19)33(35,36)37)31(32(43)44)28-18-42(2)30-14-8-22(16-26(28)30)20-5-11-24(12-6-20)34(38,39)40/h3-18,31H,1-2H3,(H,43,44)
InChIKeyUPZBEQRTKVGRNZ-UHFFFAOYSA-N
XLogP9.26
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid?
The IUPAC name of 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid (CID 87856633) is 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid?
The canonical SMILES for 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid is Cn1cc(C(C(=O)O)c2cn(C)c3ccc(-c4ccc(C(F)(F)F)cc4)cc23)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid?
The InChIKey is UPZBEQRTKVGRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F6N2O2/c1-41-17-27(25-15-21(7-13-29(25)41)19-3-9-23(10-4-19)33(35,36)37)31(32(43)44)28-18-42(2)30-14-8-22(16-26(28)30)20-5-11-24(12-6-20)34(38,39)40/h3-18,31H,1-2H3,(H,43,44).
What are the key properties of 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid?
2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid has a molecular weight of 606.57 g/mol, XLogP of 9.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[1-methyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]acetic acid is sourced from PubChem (CID 87856633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).