1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid

C34H24F6N2O4 — CID 158996388

IUPAC1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21
InChIInChI=1S/2C17H12F3NO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21/h2*2-9H,1H3,(H,22,23)
InChIKeyJQUDAOPPAUAYCI-UHFFFAOYSA-N
MW638.56 g/mol
LogP9.12
Rot. Bonds4

About 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid

1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid (PubChem CID 158996388) has the molecular formula C34H24F6N2O4 and a molecular weight of 638.56 g/mol. Its IUPAC name is 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
PubChem CID158996388
Molecular FormulaC34H24F6N2O4
Molecular Weight638.56 g/mol
Exact Mass638.16
IUPAC Name1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21
InChIInChI=1S/2C17H12F3NO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21/h2*2-9H,1H3,(H,22,23)
InChIKeyJQUDAOPPAUAYCI-UHFFFAOYSA-N
XLogP9.12
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
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
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275444
3-Cyclohexyl-2-(3-dimethylaminomethyl-phenyl)-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 6480924
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid (CID 158996388) is 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid is Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)O)cc21.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The InChIKey is JQUDAOPPAUAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12F3NO2/c1-21-9-14(10-2-5-12(6-3-10)17(18,19)20)13-7-4-11(16(22)23)8-15(13)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21/h2*2-9H,1H3,(H,22,23).
What are the key properties of 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid has a molecular weight of 638.56 g/mol, XLogP of 9.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 158996388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).