sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide

C57H51F8N4NaO7 — CID 167675488

IUPACsodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cn(CCF)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.C[C@H](NC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-]
InChIInChI=1S/C29H26F4N2O3.C28H24F4N2O3.Na.H2O/c1-18(20-8-10-21(11-9-20)28(37)38-2)34-27(36)24-17-35(15-14-30)25-5-3-4-22(26(24)25)16-19-6-12-23(13-7-19)29(31,32)33;1-17(19-7-9-20(10-8-19)27(36)37)33-26(35)23-16-34(14-13-29)24-4-2-3-21(25(23)24)15-18-5-11-22(12-6-18)28(30,31)32;;/h3-13,17-18H,14-16H2,1-2H3,(H,34,36);2-12,16-17H,13-15H2,1H3,(H,33,35)(H,36,37);;1H2/q;;+1;/p-1/t18-;17-;;/m00../s1
InChIKeyUTDYBVSTTPKDFE-HLUWFSQJSA-M
MW1079.03 g/mol
LogP9.73
Rot. Bonds16

About sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide

sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide (PubChem CID 167675488) has the molecular formula C57H51F8N4NaO7 and a molecular weight of 1079.03 g/mol. Its IUPAC name is sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide.

Molecular Properties

Compound Namesodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide
PubChem CID167675488
Molecular FormulaC57H51F8N4NaO7
Molecular Weight1079.03 g/mol
Exact Mass1078.35
IUPAC Namesodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cn(CCF)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.C[C@H](NC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-]
InChIInChI=1S/C29H26F4N2O3.C28H24F4N2O3.Na.H2O/c1-18(20-8-10-21(11-9-20)28(37)38-2)34-27(36)24-17-35(15-14-30)25-5-3-4-22(26(24)25)16-19-6-12-23(13-7-19)29(31,32)33;1-17(19-7-9-20(10-8-19)27(36)37)33-26(35)23-16-34(14-13-29)24-4-2-3-21(25(23)24)15-18-5-11-22(12-6-18)28(30,31)32;;/h3-13,17-18H,14-16H2,1-2H3,(H,34,36);2-12,16-17H,13-15H2,1H3,(H,33,35)(H,36,37);;1H2/q;;+1;/p-1/t18-;17-;;/m00../s1
InChIKeyUTDYBVSTTPKDFE-HLUWFSQJSA-M
XLogP9.73
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.03
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide with MolForge

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Related Compounds

(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
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(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
2-[4-[[2-Methyl-6-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 46232960
2-[4-[[1-Methyl-6-(1-phenylpropylcarbamoyl)-2-propylindol-3-yl]methyl]phenyl]benzoic acid
CID 76310607
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
3-[[6-[1-[(3-Acetamidophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998992
CID 146000258
CID 146000258
methyl 4-{1-methyl-2-[1-methyl-3-(4-methyloxycarbonylbenzylcarbamoyl)-1H-2-indolyldisulfanyl]-1H-3-indolylcarboxamidomethyl}benzoate0.5 H2O
CID 10349829
Setin-1
CID 53303486
Methyl 3-[(1-acetylindole-3-carbonyl)amino]benzoate
CID 113207965
3-[(1-Acetylindole-3-carbonyl)amino]-5-phenylbenzoic acid
CID 141736322

Frequently Asked Questions

What is the IUPAC name of sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide?
The IUPAC name of sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide (CID 167675488) is sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide.
What is the SMILES notation for sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide?
The canonical SMILES for sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide is COC(=O)c1ccc([C@H](C)NC(=O)c2cn(CCF)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.C[C@H](NC(=O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-].
What is the InChIKey of sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide?
The InChIKey is UTDYBVSTTPKDFE-HLUWFSQJSA-M. The full InChI is InChI=1S/C29H26F4N2O3.C28H24F4N2O3.Na.H2O/c1-18(20-8-10-21(11-9-20)28(37)38-2)34-27(36)24-17-35(15-14-30)25-5-3-4-22(26(24)25)16-19-6-12-23(13-7-19)29(31,32)33;1-17(19-7-9-20(10-8-19)27(36)37)33-26(35)23-16-34(14-13-29)24-4-2-3-21(25(23)24)15-18-5-11-22(12-6-18)28(30,31)32;;/h3-13,17-18H,14-16H2,1-2H3,(H,34,36);2-12,16-17H,13-15H2,1H3,(H,33,35)(H,36,37);;1H2/q;;+1;/p-1/t18-;17-;;/m00../s1.
What are the key properties of sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide?
sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide has a molecular weight of 1079.03 g/mol, XLogP of 9.73, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide is sourced from PubChem (CID 167675488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).