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

C58H51Cl2F6N2NaO11 — CID 159428523

IUPACsodium;(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
SMILESCCOC(=O)[C@@H](CC)Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1.CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O.[Na+].[OH-]
InChIInChI=1S/C30H27ClF3NO5.C28H23ClF3NO5.Na.H2O/c1-4-26(29(37)38-5-2)39-22-8-6-7-19(15-22)17-35-18(3)27(28(36)20-9-11-21(31)12-10-20)24-14-13-23(16-25(24)35)40-30(32,33)34;1-3-24(27(35)36)37-20-6-4-5-17(13-20)15-33-16(2)25(26(34)18-7-9-19(29)10-8-18)22-12-11-21(14-23(22)33)38-28(30,31)32;;/h6-16,26H,4-5,17H2,1-3H3;4-14,24H,3,15H2,1-2H3,(H,35,36);;1H2/q;;+1;/p-1/t26-;24-;;/m11../s1
InChIKeyLQRKKSPHQWHYGN-MSAKRABTSA-M
MW1159.93 g/mol
LogP11.35
Rot. Bonds19

About 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

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 (PubChem CID 159428523) has the molecular formula C58H51Cl2F6N2NaO11 and a molecular weight of 1159.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID159428523
Molecular FormulaC58H51Cl2F6N2NaO11
Molecular Weight1159.93 g/mol
Exact Mass1158.27
IUPAC Namesodium;(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
SMILESCCOC(=O)[C@@H](CC)Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1.CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O.[Na+].[OH-]
InChIInChI=1S/C30H27ClF3NO5.C28H23ClF3NO5.Na.H2O/c1-4-26(29(37)38-5-2)39-22-8-6-7-19(15-22)17-35-18(3)27(28(36)20-9-11-21(31)12-10-20)24-14-13-23(16-25(24)35)40-30(32,33)34;1-3-24(27(35)36)37-20-6-4-5-17(13-20)15-33-16(2)25(26(34)18-7-9-19(29)10-8-18)22-12-11-21(14-23(22)33)38-28(30,31)32;;/h6-16,26H,4-5,17H2,1-3H3;4-14,24H,3,15H2,1-2H3,(H,35,36);;1H2/q;;+1;/p-1/t26-;24-;;/m11../s1
InChIKeyLQRKKSPHQWHYGN-MSAKRABTSA-M
XLogP11.35
TPSA174.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.93
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437
sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate
CID 162326192
sodium (2R)-2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
CID 162310873
2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10436465
2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
(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-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
CID 58818285
2-[3-[[3-(4-methoxyphenyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10030862
acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
CID 67244607
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid
CID 67726808
2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 10053047
(2R)-2-[3-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-4-fluorophenoxy]propanoic acid
CID 69315549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](CC)Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1.CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O.[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is LQRKKSPHQWHYGN-MSAKRABTSA-M. The full InChI is InChI=1S/C30H27ClF3NO5.C28H23ClF3NO5.Na.H2O/c1-4-26(29(37)38-5-2)39-22-8-6-7-19(15-22)17-35-18(3)27(28(36)20-9-11-21(31)12-10-20)24-14-13-23(16-25(24)35)40-30(32,33)34;1-3-24(27(35)36)37-20-6-4-5-17(13-20)15-33-16(2)25(26(34)18-7-9-19(29)10-8-18)22-12-11-21(14-23(22)33)38-28(30,31)32;;/h6-16,26H,4-5,17H2,1-3H3;4-14,24H,3,15H2,1-2H3,(H,35,36);;1H2/q;;+1;/p-1/t26-;24-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1159.93 g/mol, XLogP of 11.35, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159428523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).