2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

C49H31F9N2O7 — CID 87586281

IUPAC2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn(Cc2ccccc2)c2c(-c3ccc(OC(F)(F)F)cc3)cccc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H15F6NO3.C24H16F3NO4/c26-24(27,28)17-8-16(9-18(11-17)25(29,30)31)15-6-7-21-19(10-15)20(22(33)23(34)35)13-32(21)12-14-4-2-1-3-5-14;25-24(26,27)32-17-11-9-16(10-12-17)18-7-4-8-19-20(22(29)23(30)31)14-28(21(18)19)13-15-5-2-1-3-6-15/h1-11,13H,12H2,(H,34,35);1-12,14H,13H2,(H,30,31)
InChIKeyKJQVFIHVHHKXOK-UHFFFAOYSA-N
MW930.78 g/mol
LogP12.18
Rot. Bonds11

About 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 87586281) has the molecular formula C49H31F9N2O7 and a molecular weight of 930.78 g/mol. Its IUPAC name is 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
PubChem CID87586281
Molecular FormulaC49H31F9N2O7
Molecular Weight930.78 g/mol
Exact Mass930.20
IUPAC Name2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn(Cc2ccccc2)c2c(-c3ccc(OC(F)(F)F)cc3)cccc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C25H15F6NO3.C24H16F3NO4/c26-24(27,28)17-8-16(9-18(11-17)25(29,30)31)15-6-7-21-19(10-15)20(22(33)23(34)35)13-32(21)12-14-4-2-1-3-5-14;25-24(26,27)32-17-11-9-16(10-12-17)18-7-4-8-19-20(22(29)23(30)31)14-28(21(18)19)13-15-5-2-1-3-6-15/h1-11,13H,12H2,(H,34,35);1-12,14H,13H2,(H,30,31)
InChIKeyKJQVFIHVHHKXOK-UHFFFAOYSA-N
XLogP12.18
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.78
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (CID 87586281) is 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is O=C(O)C(=O)c1cn(Cc2ccccc2)c2c(-c3ccc(OC(F)(F)F)cc3)cccc12.O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12.
What is the InChIKey of 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is KJQVFIHVHHKXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6NO3.C24H16F3NO4/c26-24(27,28)17-8-16(9-18(11-17)25(29,30)31)15-6-7-21-19(10-15)20(22(33)23(34)35)13-32(21)12-14-4-2-1-3-5-14;25-24(26,27)32-17-11-9-16(10-12-17)18-7-4-8-19-20(22(29)23(30)31)14-28(21(18)19)13-15-5-2-1-3-6-15/h1-11,13H,12H2,(H,34,35);1-12,14H,13H2,(H,30,31).
What are the key properties of 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 930.78 g/mol, XLogP of 12.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-[3,5-bis(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-7-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 87586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).