2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone

C37H32F6N4O3 — CID 159150067

IUPAC2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(C(C)c2ccnc(C(F)(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O.C18H15F3N2O2/c1-11(14-8-9-23-17(10-14)19(20,21)22)24-12(2)18(13(3)25)15-6-4-5-7-16(15)24;1-10(12-7-8-22-15(9-12)18(19,20)21)23-11(2)16(17(24)25)13-5-3-4-6-14(13)23/h4-11H,1-3H3;3-10H,1-2H3,(H,24,25)
InChIKeyKJDXRQWYOFVQGN-UHFFFAOYSA-N
MW694.68 g/mol
LogP9.85
Rot. Bonds6

About 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone

2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone (PubChem CID 159150067) has the molecular formula C37H32F6N4O3 and a molecular weight of 694.68 g/mol. Its IUPAC name is 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone
PubChem CID159150067
Molecular FormulaC37H32F6N4O3
Molecular Weight694.68 g/mol
Exact Mass694.24
IUPAC Name2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(C(C)c2ccnc(C(F)(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O.C18H15F3N2O2/c1-11(14-8-9-23-17(10-14)19(20,21)22)24-12(2)18(13(3)25)15-6-4-5-7-16(15)24;1-10(12-7-8-22-15(9-12)18(19,20)21)23-11(2)16(17(24)25)13-5-3-4-6-14(13)23/h4-11H,1-3H3;3-10H,1-2H3,(H,24,25)
InChIKeyKJDXRQWYOFVQGN-UHFFFAOYSA-N
XLogP9.85
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.68
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone with MolForge

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Related Compounds

1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Methylindole-3-carboxylic acid
CID 854040
diselenobis(1H-indole) deriv. 22
CID 5328099
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436458
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436466
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate
CID 118436477
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436562
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436580
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436634
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436681
Sodium 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate
CID 44294412
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone?
The IUPAC name of 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone (CID 159150067) is 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone.
What is the SMILES notation for 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone?
The canonical SMILES for 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone is CC(=O)c1c(C)n(C(C)c2ccnc(C(F)(F)F)c2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone?
The InChIKey is KJDXRQWYOFVQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O.C18H15F3N2O2/c1-11(14-8-9-23-17(10-14)19(20,21)22)24-12(2)18(13(3)25)15-6-4-5-7-16(15)24;1-10(12-7-8-22-15(9-12)18(19,20)21)23-11(2)16(17(24)25)13-5-3-4-6-14(13)23/h4-11H,1-3H3;3-10H,1-2H3,(H,24,25).
What are the key properties of 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone?
2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone has a molecular weight of 694.68 g/mol, XLogP of 9.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]indol-3-yl]ethanone is sourced from PubChem (CID 159150067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).