2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid

C36H34F3N3O4 — CID 42599821

IUPAC2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid
SMILESCn1c(C(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)O)c(C(=O)CC(C)(C)C)c2cc(OCc3ccccn3)ccc21
InChIInChI=1S/C36H34F3N3O4/c1-35(2,3)19-31(43)32-27-18-26(46-21-25-7-5-6-16-40-25)13-15-30(27)42(4)33(32)28(34(44)45)17-22-8-10-23(11-9-22)29-14-12-24(20-41-29)36(37,38)39/h5-16,18,20,28H,17,19,21H2,1-4H3,(H,44,45)
InChIKeyOWFFXNMYBNJYJM-UHFFFAOYSA-N
MW629.68 g/mol
LogP8.26
Rot. Bonds10

About 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid

2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid (PubChem CID 42599821) has the molecular formula C36H34F3N3O4 and a molecular weight of 629.68 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid
PubChem CID42599821
Molecular FormulaC36H34F3N3O4
Molecular Weight629.68 g/mol
Exact Mass629.25
IUPAC Name2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid
SMILESCn1c(C(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)O)c(C(=O)CC(C)(C)C)c2cc(OCc3ccccn3)ccc21
InChIInChI=1S/C36H34F3N3O4/c1-35(2,3)19-31(43)32-27-18-26(46-21-25-7-5-6-16-40-25)13-15-30(27)42(4)33(32)28(34(44)45)17-22-8-10-23(11-9-22)29-14-12-24(20-41-29)36(37,38)39/h5-16,18,20,28H,17,19,21H2,1-4H3,(H,44,45)
InChIKeyOWFFXNMYBNJYJM-UHFFFAOYSA-N
XLogP8.26
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid (CID 42599821) is 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid is Cn1c(C(Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)O)c(C(=O)CC(C)(C)C)c2cc(OCc3ccccn3)ccc21.
What is the InChIKey of 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid?
The InChIKey is OWFFXNMYBNJYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O4/c1-35(2,3)19-31(43)32-27-18-26(46-21-25-7-5-6-16-40-25)13-15-30(27)42(4)33(32)28(34(44)45)17-22-8-10-23(11-9-22)29-14-12-24(20-41-29)36(37,38)39/h5-16,18,20,28H,17,19,21H2,1-4H3,(H,44,45).
What are the key properties of 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid?
2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid has a molecular weight of 629.68 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylbutanoyl)-1-methyl-5-(pyridin-2-ylmethoxy)indol-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 42599821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).