1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C56H64F6N4O7 — CID 167637522

IUPAC1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCn1cc(C(=O)NCC2CCC(C(=O)OC)CC2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)C1CCC(CN)CC1
InChIInChI=1S/C28H31F3N2O3.C19H16F3NO2.C9H17NO2/c1-3-33-17-23(26(34)32-16-19-7-11-20(12-8-19)27(35)36-2)25-21(5-4-6-24(25)33)15-18-9-13-22(14-10-18)28(29,30)31;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;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-6,9-10,13-14,17,19-20H,3,7-8,11-12,15-16H2,1-2H3,(H,32,34);3-9,11H,2,10H2,1H3,(H,24,25);7-8H,2-6,10H2,1H3
InChIKeyORNATMFBDKEAEI-UHFFFAOYSA-N
MW1019.14 g/mol
LogP11.87
Rot. Bonds13

About 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate

1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 167637522) has the molecular formula C56H64F6N4O7 and a molecular weight of 1019.14 g/mol. Its IUPAC name is 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID167637522
Molecular FormulaC56H64F6N4O7
Molecular Weight1019.14 g/mol
Exact Mass1018.47
IUPAC Name1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCn1cc(C(=O)NCC2CCC(C(=O)OC)CC2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)C1CCC(CN)CC1
InChIInChI=1S/C28H31F3N2O3.C19H16F3NO2.C9H17NO2/c1-3-33-17-23(26(34)32-16-19-7-11-20(12-8-19)27(35)36-2)25-21(5-4-6-24(25)33)15-18-9-13-22(14-10-18)28(29,30)31;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;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-6,9-10,13-14,17,19-20H,3,7-8,11-12,15-16H2,1-2H3,(H,32,34);3-9,11H,2,10H2,1H3,(H,24,25);7-8H,2-6,10H2,1H3
InChIKeyORNATMFBDKEAEI-UHFFFAOYSA-N
XLogP11.87
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.14
LogP ≤ 511.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
4-[[[2-[[3-[(4-Carboxyphenyl)methylcarbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]methyl]benzoic acid
CID 10327195
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
US10723742, Example 224
CID 135339623
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 167637522) is 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate is CCn1cc(C(=O)NCC2CCC(C(=O)OC)CC2)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1cc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)C1CCC(CN)CC1.
What is the InChIKey of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is ORNATMFBDKEAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3.C19H16F3NO2.C9H17NO2/c1-3-33-17-23(26(34)32-16-19-7-11-20(12-8-19)27(35)36-2)25-21(5-4-6-24(25)33)15-18-9-13-22(14-10-18)28(29,30)31;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;1-12-9(11)8-4-2-7(6-10)3-5-8/h4-6,9-10,13-14,17,19-20H,3,7-8,11-12,15-16H2,1-2H3,(H,32,34);3-9,11H,2,10H2,1H3,(H,24,25);7-8H,2-6,10H2,1H3.
What are the key properties of 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 1019.14 g/mol, XLogP of 11.87, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid;methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 167637522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).