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

C17H12F3NO2 — CID 59625707

IUPAC1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H12F3NO2/c1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21/h2-9H,1H3,(H,22,23)
InChIKeyDRTNLCBRSDISPN-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.56
Rot. Bonds2

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

1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid (PubChem CID 59625707) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid
PubChem CID59625707
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid
SMILESCn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H12F3NO2/c1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21/h2-9H,1H3,(H,22,23)
InChIKeyDRTNLCBRSDISPN-UHFFFAOYSA-N
XLogP4.56
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid (CID 59625707) is 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid is 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?
The InChIKey is DRTNLCBRSDISPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21/h2-9H,1H3,(H,22,23).
What are the key properties of 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid?
1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 59625707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).