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

C58H54F8N4O7 — CID 167545346

IUPAC1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cn(CCF)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C29H26F4N2O3.C19H15F4NO2.C10H13NO2/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;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-13,17-18H,14-16H2,1-2H3,(H,34,36);1-7,11H,8-10H2,(H,25,26);3-7H,11H2,1-2H3/t18-;;7-/m0.0/s1
InChIKeyBSHBEUCMWHYPLZ-YGUFVOKNSA-N
MW1071.07 g/mol
LogP12.91
Rot. Bonds15

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

1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate (PubChem CID 167545346) has the molecular formula C58H54F8N4O7 and a molecular weight of 1071.07 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate
PubChem CID167545346
Molecular FormulaC58H54F8N4O7
Molecular Weight1071.07 g/mol
Exact Mass1070.39
IUPAC Name1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cn(CCF)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C29H26F4N2O3.C19H15F4NO2.C10H13NO2/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;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-13,17-18H,14-16H2,1-2H3,(H,34,36);1-7,11H,8-10H2,(H,25,26);3-7H,11H2,1-2H3/t18-;;7-/m0.0/s1
InChIKeyBSHBEUCMWHYPLZ-YGUFVOKNSA-N
XLogP12.91
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.07
LogP ≤ 512.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate 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
US10723742, Example 224
CID 135339623
2-[4-[[1-Methyl-6-(1-phenylpropylcarbamoyl)-2-propylindol-3-yl]methyl]phenyl]benzoic acid
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3-[(1-Acetylindole-3-carbonyl)amino]-4-fluorobenzoic acid
CID 145950955
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
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
3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-fluorophenyl)benzoic acid
CID 141736376

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate (CID 167545346) is 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cn(CCF)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1cn(CCF)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is BSHBEUCMWHYPLZ-YGUFVOKNSA-N. The full InChI is InChI=1S/C29H26F4N2O3.C19H15F4NO2.C10H13NO2/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;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-13,17-18H,14-16H2,1-2H3,(H,34,36);1-7,11H,8-10H2,(H,25,26);3-7H,11H2,1-2H3/t18-;;7-/m0.0/s1.
What are the key properties of 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate?
1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 1071.07 g/mol, XLogP of 12.91, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 167545346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).