3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid

C50H36F6N2O6 — CID 158475717

IUPAC3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)[C@@]3(C[C@@H]3c3ccccc3C(F)(F)F)c3ccccc32)c1.O=C(O)c1cccc(CN2C(=O)[C@]3(C[C@H]3c3ccccc3C(F)(F)F)c3ccccc32)c1
InChIInChI=1S/2C25H18F3NO3/c2*26-25(27,28)18-9-2-1-8-17(18)20-13-24(20)19-10-3-4-11-21(19)29(23(24)32)14-15-6-5-7-16(12-15)22(30)31/h2*1-12,20H,13-14H2,(H,30,31)/t2*20-,24+/m10/s1
InChIKeyHGXDSKRFEWALQM-MCXPIGLNSA-N
MW874.83 g/mol
LogP10.75
Rot. Bonds8

About 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid

3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (PubChem CID 158475717) has the molecular formula C50H36F6N2O6 and a molecular weight of 874.83 g/mol. Its IUPAC name is 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
PubChem CID158475717
Molecular FormulaC50H36F6N2O6
Molecular Weight874.83 g/mol
Exact Mass874.25
IUPAC Name3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)[C@@]3(C[C@@H]3c3ccccc3C(F)(F)F)c3ccccc32)c1.O=C(O)c1cccc(CN2C(=O)[C@]3(C[C@H]3c3ccccc3C(F)(F)F)c3ccccc32)c1
InChIInChI=1S/2C25H18F3NO3/c2*26-25(27,28)18-9-2-1-8-17(18)20-13-24(20)19-10-3-4-11-21(19)29(23(24)32)14-15-6-5-7-16(12-15)22(30)31/h2*1-12,20H,13-14H2,(H,30,31)/t2*20-,24+/m10/s1
InChIKeyHGXDSKRFEWALQM-MCXPIGLNSA-N
XLogP10.75
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.83
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid (CID 158475717) is 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)[C@@]3(C[C@@H]3c3ccccc3C(F)(F)F)c3ccccc32)c1.O=C(O)c1cccc(CN2C(=O)[C@]3(C[C@H]3c3ccccc3C(F)(F)F)c3ccccc32)c1.
What is the InChIKey of 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
The InChIKey is HGXDSKRFEWALQM-MCXPIGLNSA-N. The full InChI is InChI=1S/2C25H18F3NO3/c2*26-25(27,28)18-9-2-1-8-17(18)20-13-24(20)19-10-3-4-11-21(19)29(23(24)32)14-15-6-5-7-16(12-15)22(30)31/h2*1-12,20H,13-14H2,(H,30,31)/t2*20-,24+/m10/s1.
What are the key properties of 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid?
3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid has a molecular weight of 874.83 g/mol, XLogP of 10.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid is sourced from PubChem (CID 158475717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).