2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid

C49H34F8N2O9 — CID 87586221

IUPAC2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)C1=CN(Cc2ccc(F)cc2)C2CC=C(OCCc3ccc(F)cc3)C=C12.O=C(O)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C25H21F2NO4.C24H13F6NO5/c26-18-5-1-16(2-6-18)11-12-32-20-9-10-23-21(13-20)22(24(29)25(30)31)15-28(23)14-17-3-7-19(27)8-4-17;25-23(26,27)35-16-6-1-13(2-7-16)14-3-10-20-18(11-14)19(21(32)22(33)34)12-31(20)15-4-8-17(9-5-15)36-24(28,29)30/h1-9,13,15,23H,10-12,14H2,(H,30,31);1-12H,(H,33,34)
InChIKeyOKUWPASHFOCEBK-UHFFFAOYSA-N
MW946.80 g/mol
LogP10.52
Rot. Bonds14

About 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid

2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid (PubChem CID 87586221) has the molecular formula C49H34F8N2O9 and a molecular weight of 946.80 g/mol. Its IUPAC name is 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid
PubChem CID87586221
Molecular FormulaC49H34F8N2O9
Molecular Weight946.80 g/mol
Exact Mass946.21
IUPAC Name2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)C1=CN(Cc2ccc(F)cc2)C2CC=C(OCCc3ccc(F)cc3)C=C12.O=C(O)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C25H21F2NO4.C24H13F6NO5/c26-18-5-1-16(2-6-18)11-12-32-20-9-10-23-21(13-20)22(24(29)25(30)31)15-28(23)14-17-3-7-19(27)8-4-17;25-23(26,27)35-16-6-1-13(2-7-16)14-3-10-20-18(11-14)19(21(32)22(33)34)12-31(20)15-4-8-17(9-5-15)36-24(28,29)30/h1-9,13,15,23H,10-12,14H2,(H,30,31);1-12H,(H,33,34)
InChIKeyOKUWPASHFOCEBK-UHFFFAOYSA-N
XLogP10.52
TPSA144.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.80
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid (CID 87586221) is 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid is O=C(O)C(=O)C1=CN(Cc2ccc(F)cc2)C2CC=C(OCCc3ccc(F)cc3)C=C12.O=C(O)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid?
The InChIKey is OKUWPASHFOCEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO4.C24H13F6NO5/c26-18-5-1-16(2-6-18)11-12-32-20-9-10-23-21(13-20)22(24(29)25(30)31)15-28(23)14-17-3-7-19(27)8-4-17;25-23(26,27)35-16-6-1-13(2-7-16)14-3-10-20-18(11-14)19(21(32)22(33)34)12-31(20)15-4-8-17(9-5-15)36-24(28,29)30/h1-9,13,15,23H,10-12,14H2,(H,30,31);1-12H,(H,33,34).
What are the key properties of 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid?
2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid has a molecular weight of 946.80 g/mol, XLogP of 10.52, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-bis[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[5-[2-(4-fluorophenyl)ethoxy]-1-[(4-fluorophenyl)methyl]-7,7a-dihydroindol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 87586221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).