sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate

C28H23F3NNaO6 — CID 162310873

IUPACsodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)[O-])c3)c3cc(OC(F)(F)F)ccc23)cc1.[Na+]
InChIInChI=1S/C28H24F3NO6.Na/c1-16-25(26(33)19-7-9-20(36-3)10-8-19)23-12-11-22(38-28(29,30)31)14-24(23)32(16)15-18-5-4-6-21(13-18)37-17(2)27(34)35;/h4-14,17H,15H2,1-3H3,(H,34,35);/q;+1/p-1/t17-;/m1./s1
InChIKeyBECWPNLHQWARKF-UNTBIKODSA-M
MW549.48 g/mol
LogP1.66
Rot. Bonds9

About sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate

sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate (PubChem CID 162310873) has the molecular formula C28H23F3NNaO6 and a molecular weight of 549.48 g/mol. Its IUPAC name is sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate.

Molecular Properties

Compound Namesodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
PubChem CID162310873
Molecular FormulaC28H23F3NNaO6
Molecular Weight549.48 g/mol
Exact Mass549.14
IUPAC Namesodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)[O-])c3)c3cc(OC(F)(F)F)ccc23)cc1.[Na+]
InChIInChI=1S/C28H24F3NO6.Na/c1-16-25(26(33)19-7-9-20(36-3)10-8-19)23-12-11-22(38-28(29,30)31)14-24(23)32(16)15-18-5-4-6-21(13-18)37-17(2)27(34)35;/h4-14,17H,15H2,1-3H3,(H,34,35);/q;+1/p-1/t17-;/m1./s1
InChIKeyBECWPNLHQWARKF-UNTBIKODSA-M
XLogP1.66
TPSA89.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate
CID 162326192
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 10053047
sodium;(2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid;ethyl (2R)-2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoate;hydroxide
CID 159428523
2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10436465
(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 25166141
2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
CID 58818285
(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818371
2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]-3-methylbutanoic acid
CID 10031160
2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10030862
(2S)-2-[4-chloro-3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid
CID 69321687

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?
The IUPAC name of sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate (CID 162310873) is sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate.
What is the SMILES notation for sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?
The canonical SMILES for sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate is COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)[O-])c3)c3cc(OC(F)(F)F)ccc23)cc1.[Na+].
What is the InChIKey of sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?
The InChIKey is BECWPNLHQWARKF-UNTBIKODSA-M. The full InChI is InChI=1S/C28H24F3NO6.Na/c1-16-25(26(33)19-7-9-20(36-3)10-8-19)23-12-11-22(38-28(29,30)31)14-24(23)32(16)15-18-5-4-6-21(13-18)37-17(2)27(34)35;/h4-14,17H,15H2,1-3H3,(H,34,35);/q;+1/p-1/t17-;/m1./s1.
What are the key properties of sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?
sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate has a molecular weight of 549.48 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate is sourced from PubChem (CID 162310873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).