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

C39H35F6N2NaO5 — CID 167535665

IUPACsodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide
SMILESCCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)OC)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-]
InChIInChI=1S/C20H18F3NO2.C19H16F3NO2.Na.H2O/c1-3-24-12-16(19(25)26-2)18-14(5-4-6-17(18)24)11-13-7-9-15(10-8-13)20(21,22)23;1-2-23-11-15(18(24)25)17-13(4-3-5-16(17)23)10-12-6-8-14(9-7-12)19(20,21)22;;/h4-10,12H,3,11H2,1-2H3;3-9,11H,2,10H2,1H3,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyANJSXVLXWYUQEK-UHFFFAOYSA-M
MW748.70 g/mol
LogP6.85
Rot. Bonds8

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

sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide (PubChem CID 167535665) has the molecular formula C39H35F6N2NaO5 and a molecular weight of 748.70 g/mol. Its IUPAC name is sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide
PubChem CID167535665
Molecular FormulaC39H35F6N2NaO5
Molecular Weight748.70 g/mol
Exact Mass748.23
IUPAC Namesodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide
SMILESCCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)OC)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-]
InChIInChI=1S/C20H18F3NO2.C19H16F3NO2.Na.H2O/c1-3-24-12-16(19(25)26-2)18-14(5-4-6-17(18)24)11-13-7-9-15(10-8-13)20(21,22)23;1-2-23-11-15(18(24)25)17-13(4-3-5-16(17)23)10-12-6-8-14(9-7-12)19(20,21)22;;/h4-10,12H,3,11H2,1-2H3;3-9,11H,2,10H2,1H3,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyANJSXVLXWYUQEK-UHFFFAOYSA-M
XLogP6.85
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.70
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-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-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide?
The IUPAC name of sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide (CID 167535665) is sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide?
The canonical SMILES for sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide is CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)OC)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-].
What is the InChIKey of sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide?
The InChIKey is ANJSXVLXWYUQEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18F3NO2.C19H16F3NO2.Na.H2O/c1-3-24-12-16(19(25)26-2)18-14(5-4-6-17(18)24)11-13-7-9-15(10-8-13)20(21,22)23;1-2-23-11-15(18(24)25)17-13(4-3-5-16(17)23)10-12-6-8-14(9-7-12)19(20,21)22;;/h4-10,12H,3,11H2,1-2H3;3-9,11H,2,10H2,1H3,(H,24,25);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide?
sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide has a molecular weight of 748.70 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;hydroxide is sourced from PubChem (CID 167535665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).