ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid

C58H68F6N4O7 — CID 167687938

IUPACethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
SMILESCCOC(=O)CC1CCC(N)CC1.CCOC(=O)CC1CCC(NC(=O)c2cn(CC)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C29H33F3N2O3.C19H16F3NO2.C10H19NO2/c1-3-34-18-24(28(36)33-23-14-10-20(11-15-23)17-26(35)37-4-2)27-21(6-5-7-25(27)34)16-19-8-12-22(13-9-19)29(30,31)32;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;1-2-13-10(12)7-8-3-5-9(11)6-4-8/h5-9,12-13,18,20,23H,3-4,10-11,14-17H2,1-2H3,(H,33,36);3-9,11H,2,10H2,1H3,(H,24,25);8-9H,2-7,11H2,1H3
InChIKeyWMKHUSBYWZZQFL-UHFFFAOYSA-N
MW1047.19 g/mol
LogP12.94
Rot. Bonds15

About ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid

ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid (PubChem CID 167687938) has the molecular formula C58H68F6N4O7 and a molecular weight of 1047.19 g/mol. Its IUPAC name is ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
PubChem CID167687938
Molecular FormulaC58H68F6N4O7
Molecular Weight1047.19 g/mol
Exact Mass1046.50
IUPAC Nameethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
SMILESCCOC(=O)CC1CCC(N)CC1.CCOC(=O)CC1CCC(NC(=O)c2cn(CC)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C29H33F3N2O3.C19H16F3NO2.C10H19NO2/c1-3-34-18-24(28(36)33-23-14-10-20(11-15-23)17-26(35)37-4-2)27-21(6-5-7-25(27)34)16-19-8-12-22(13-9-19)29(30,31)32;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;1-2-13-10(12)7-8-3-5-9(11)6-4-8/h5-9,12-13,18,20,23H,3-4,10-11,14-17H2,1-2H3,(H,33,36);3-9,11H,2,10H2,1H3,(H,24,25);8-9H,2-7,11H2,1H3
InChIKeyWMKHUSBYWZZQFL-UHFFFAOYSA-N
XLogP12.94
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.19
LogP ≤ 512.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid 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
US10723742, Example 224
CID 135339623
2-[4-[[1-Methyl-6-(1-phenylpropylcarbamoyl)-2-propylindol-3-yl]methyl]phenyl]benzoic acid
CID 76310607
3-[(1-Acetylindole-3-carbonyl)amino]-4-fluorobenzoic acid
CID 145950955
3-[[6-[1-[(3-Acetamidophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998992
Setin-1
CID 53303486
3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-fluorophenyl)benzoic acid
CID 141736376
3-[(1-Acetylindole-3-carbonyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoic acid
CID 141736379
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389231
Ethyl3-(3,4-Difluorobenzylcarbamoyl)-2-isopropyl-1-(pyridin-3-ylmethyl)-1H-indole-6-carboxylate
CID 59762355
Ethyl1-Benzyl-3-((5-fluoropyridin-3-yl)methylcarbamoyl)-2-isopropyl-1H-indole-6-carboxylate
CID 59762375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The IUPAC name of ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid (CID 167687938) is ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The canonical SMILES for ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid is CCOC(=O)CC1CCC(N)CC1.CCOC(=O)CC1CCC(NC(=O)c2cn(CC)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
The InChIKey is WMKHUSBYWZZQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O3.C19H16F3NO2.C10H19NO2/c1-3-34-18-24(28(36)33-23-14-10-20(11-15-23)17-26(35)37-4-2)27-21(6-5-7-25(27)34)16-19-8-12-22(13-9-19)29(30,31)32;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;1-2-13-10(12)7-8-3-5-9(11)6-4-8/h5-9,12-13,18,20,23H,3-4,10-11,14-17H2,1-2H3,(H,33,36);3-9,11H,2,10H2,1H3,(H,24,25);8-9H,2-7,11H2,1H3.
What are the key properties of ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid?
ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid has a molecular weight of 1047.19 g/mol, XLogP of 12.94, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]cyclohexyl]acetate;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 167687938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).