2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

C44H33ClF4N2O7 — CID 68819339

IUPAC2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc21.O=C(O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H15F4NO4.C20H18ClNO3/c25-17-6-1-14(2-7-17)12-29-13-20(22(30)23(31)32)19-11-16(5-10-21(19)29)15-3-8-18(9-4-15)33-24(26,27)28;1-2-3-10-22-12-17(19(23)20(24)25)16-11-14(6-9-18(16)22)13-4-7-15(21)8-5-13/h1-11,13H,12H2,(H,31,32);4-9,11-12H,2-3,10H2,1H3,(H,24,25)
InChIKeyAFURMNDRZRBRGY-UHFFFAOYSA-N
MW813.20 g/mol
LogP10.69
Rot. Bonds12

About 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 68819339) has the molecular formula C44H33ClF4N2O7 and a molecular weight of 813.20 g/mol. Its IUPAC name is 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
PubChem CID68819339
Molecular FormulaC44H33ClF4N2O7
Molecular Weight813.20 g/mol
Exact Mass812.19
IUPAC Name2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESCCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc21.O=C(O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H15F4NO4.C20H18ClNO3/c25-17-6-1-14(2-7-17)12-29-13-20(22(30)23(31)32)19-11-16(5-10-21(19)29)15-3-8-18(9-4-15)33-24(26,27)28;1-2-3-10-22-12-17(19(23)20(24)25)16-11-14(6-9-18(16)22)13-4-7-15(21)8-5-13/h1-11,13H,12H2,(H,31,32);4-9,11-12H,2-3,10H2,1H3,(H,24,25)
InChIKeyAFURMNDRZRBRGY-UHFFFAOYSA-N
XLogP10.69
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.20
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (CID 68819339) is 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is CCCCn1cc(C(=O)C(=O)O)c2cc(-c3ccc(Cl)cc3)ccc21.O=C(O)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is AFURMNDRZRBRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4NO4.C20H18ClNO3/c25-17-6-1-14(2-7-17)12-29-13-20(22(30)23(31)32)19-11-16(5-10-21(19)29)15-3-8-18(9-4-15)33-24(26,27)28;1-2-3-10-22-12-17(19(23)20(24)25)16-11-14(6-9-18(16)22)13-4-7-15(21)8-5-13/h1-11,13H,12H2,(H,31,32);4-9,11-12H,2-3,10H2,1H3,(H,24,25).
What are the key properties of 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 813.20 g/mol, XLogP of 10.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 68819339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).