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

C57H53F6N4NaO7 — CID 167552455

IUPACsodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide
SMILESCCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-]
InChIInChI=1S/C29H27F3N2O3.C28H25F3N2O3.Na.H2O/c1-4-34-17-24(27(35)33-18(2)20-10-12-21(13-11-20)28(36)37-3)26-22(6-5-7-25(26)34)16-19-8-14-23(15-9-19)29(30,31)32;1-3-33-16-23(26(34)32-17(2)19-9-11-20(12-10-19)27(35)36)25-21(5-4-6-24(25)33)15-18-7-13-22(14-8-18)28(29,30)31;;/h5-15,17-18H,4,16H2,1-3H3,(H,33,35);4-14,16-17H,3,15H2,1-2H3,(H,32,34)(H,35,36);;1H2/q;;+1;/p-1/t18-;17-;;/m00../s1
InChIKeyCOTPXDBXOFHRGN-HLUWFSQJSA-M
MW1043.05 g/mol
LogP9.84
Rot. Bonds14

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

sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide (PubChem CID 167552455) has the molecular formula C57H53F6N4NaO7 and a molecular weight of 1043.05 g/mol. Its IUPAC name is sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide.

Molecular Properties

Compound Namesodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide
PubChem CID167552455
Molecular FormulaC57H53F6N4NaO7
Molecular Weight1043.05 g/mol
Exact Mass1042.37
IUPAC Namesodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide
SMILESCCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-]
InChIInChI=1S/C29H27F3N2O3.C28H25F3N2O3.Na.H2O/c1-4-34-17-24(27(35)33-18(2)20-10-12-21(13-11-20)28(36)37-3)26-22(6-5-7-25(26)34)16-19-8-14-23(15-9-19)29(30,31)32;1-3-33-16-23(26(34)32-17(2)19-9-11-20(12-10-19)27(35)36)25-21(5-4-6-24(25)33)15-18-7-13-22(14-8-18)28(29,30)31;;/h5-15,17-18H,4,16H2,1-3H3,(H,33,35);4-14,16-17H,3,15H2,1-2H3,(H,32,34)(H,35,36);;1H2/q;;+1;/p-1/t18-;17-;;/m00../s1
InChIKeyCOTPXDBXOFHRGN-HLUWFSQJSA-M
XLogP9.84
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.05
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-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
CID 46890659
(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-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide?
The IUPAC name of sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide (CID 167552455) is sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide.
What is the SMILES notation for sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide?
The canonical SMILES for sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide is CCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)cc2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-].
What is the InChIKey of sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide?
The InChIKey is COTPXDBXOFHRGN-HLUWFSQJSA-M. The full InChI is InChI=1S/C29H27F3N2O3.C28H25F3N2O3.Na.H2O/c1-4-34-17-24(27(35)33-18(2)20-10-12-21(13-11-20)28(36)37-3)26-22(6-5-7-25(26)34)16-19-8-14-23(15-9-19)29(30,31)32;1-3-33-16-23(26(34)32-17(2)19-9-11-20(12-10-19)27(35)36)25-21(5-4-6-24(25)33)15-18-7-13-22(14-8-18)28(29,30)31;;/h5-15,17-18H,4,16H2,1-3H3,(H,33,35);4-14,16-17H,3,15H2,1-2H3,(H,32,34)(H,35,36);;1H2/q;;+1;/p-1/t18-;17-;;/m00../s1.
What are the key properties of sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide?
sodium;4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide has a molecular weight of 1043.05 g/mol, XLogP of 9.84, 14 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-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate;hydroxide is sourced from PubChem (CID 167552455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).