2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid

C43H36F8N2O10 — CID 87854438

IUPAC2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid
SMILESCOc1cc2c(C(C(=O)O)C(C)C)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1F.COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1F
InChIInChI=1S/C23H21F4NO5.C20H15F4NO5/c1-11(2)19(22(30)31)20-12(3)28(17-10-16(24)18(32-4)9-15(17)20)21(29)13-5-7-14(8-6-13)33-23(25,26)27;1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)30-20(22,23)24/h5-11,19H,1-4H3,(H,30,31);3-7,9H,8H2,1-2H3,(H,26,27)
InChIKeyBJFYLPSBJAMVPB-UHFFFAOYSA-N
MW892.75 g/mol
LogP9.82
Rot. Bonds11

About 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid

2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid (PubChem CID 87854438) has the molecular formula C43H36F8N2O10 and a molecular weight of 892.75 g/mol. Its IUPAC name is 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid
PubChem CID87854438
Molecular FormulaC43H36F8N2O10
Molecular Weight892.75 g/mol
Exact Mass892.22
IUPAC Name2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid
SMILESCOc1cc2c(C(C(=O)O)C(C)C)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1F.COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1F
InChIInChI=1S/C23H21F4NO5.C20H15F4NO5/c1-11(2)19(22(30)31)20-12(3)28(17-10-16(24)18(32-4)9-15(17)20)21(29)13-5-7-14(8-6-13)33-23(25,26)27;1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)30-20(22,23)24/h5-11,19H,1-4H3,(H,30,31);3-7,9H,8H2,1-2H3,(H,26,27)
InChIKeyBJFYLPSBJAMVPB-UHFFFAOYSA-N
XLogP9.82
TPSA155.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.75
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid (CID 87854438) is 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid is COc1cc2c(C(C(=O)O)C(C)C)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1F.COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1F.
What is the InChIKey of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid?
The InChIKey is BJFYLPSBJAMVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO5.C20H15F4NO5/c1-11(2)19(22(30)31)20-12(3)28(17-10-16(24)18(32-4)9-15(17)20)21(29)13-5-7-14(8-6-13)33-23(25,26)27;1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)30-20(22,23)24/h5-11,19H,1-4H3,(H,30,31);3-7,9H,8H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid?
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid has a molecular weight of 892.75 g/mol, XLogP of 9.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid;2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 87854438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).