sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide

C39H33F8N2NaO5 — CID 167599338

IUPACsodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide
SMILESCOC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.O=C(O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C20H17F4NO2.C19H15F4NO2.Na.H2O/c1-27-19(26)16-12-25(10-9-21)17-4-2-3-14(18(16)17)11-13-5-7-15(8-6-13)20(22,23)24;20-8-9-24-11-15(18(25)26)17-13(2-1-3-16(17)24)10-12-4-6-14(7-5-12)19(21,22)23;;/h2-8,12H,9-11H2,1H3;1-7,11H,8-10H2,(H,25,26);;1H2/q;;+1;/p-1
InChIKeyJMXYRZWUZRZTRI-UHFFFAOYSA-M
MW784.68 g/mol
LogP6.75
Rot. Bonds10

About sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide

sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide (PubChem CID 167599338) has the molecular formula C39H33F8N2NaO5 and a molecular weight of 784.68 g/mol. Its IUPAC name is sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide
PubChem CID167599338
Molecular FormulaC39H33F8N2NaO5
Molecular Weight784.68 g/mol
Exact Mass784.22
IUPAC Namesodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide
SMILESCOC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.O=C(O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C20H17F4NO2.C19H15F4NO2.Na.H2O/c1-27-19(26)16-12-25(10-9-21)17-4-2-3-14(18(16)17)11-13-5-7-15(8-6-13)20(22,23)24;20-8-9-24-11-15(18(25)26)17-13(2-1-3-16(17)24)10-12-4-6-14(7-5-12)19(21,22)23;;/h2-8,12H,9-11H2,1H3;1-7,11H,8-10H2,(H,25,26);;1H2/q;;+1;/p-1
InChIKeyJMXYRZWUZRZTRI-UHFFFAOYSA-M
XLogP6.75
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.68
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide with MolForge

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Related Compounds

methyl 1-(3,4-dimethylbenzoyl)-1H-indole-3-carboxylate
CID 887413
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-(1-Methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682167
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
CID 145998742
CID 145998742

Frequently Asked Questions

What is the IUPAC name of sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide?
The IUPAC name of sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide (CID 167599338) is sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide?
The canonical SMILES for sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide is COC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.O=C(O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-].
What is the InChIKey of sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide?
The InChIKey is JMXYRZWUZRZTRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17F4NO2.C19H15F4NO2.Na.H2O/c1-27-19(26)16-12-25(10-9-21)17-4-2-3-14(18(16)17)11-13-5-7-15(8-6-13)20(22,23)24;20-8-9-24-11-15(18(25)26)17-13(2-1-3-16(17)24)10-12-4-6-14(7-5-12)19(21,22)23;;/h2-8,12H,9-11H2,1H3;1-7,11H,8-10H2,(H,25,26);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide?
sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide has a molecular weight of 784.68 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide is sourced from PubChem (CID 167599338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).