6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid

C16H9BrF3NO2S — CID 175932799

IUPAC6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2[nH]cc(Sc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C16H9BrF3NO2S/c17-9-5-11(15(22)23)14-12(6-9)21-7-13(14)24-10-3-1-8(2-4-10)16(18,19)20/h1-7,21H,(H,22,23)
InChIKeyGKGJIDDCEDBMLO-UHFFFAOYSA-N
MW416.22 g/mol
LogP5.80
Rot. Bonds3

About 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid

6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid (PubChem CID 175932799) has the molecular formula C16H9BrF3NO2S and a molecular weight of 416.22 g/mol. Its IUPAC name is 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid
PubChem CID175932799
Molecular FormulaC16H9BrF3NO2S
Molecular Weight416.22 g/mol
Exact Mass414.95
IUPAC Name6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2[nH]cc(Sc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C16H9BrF3NO2S/c17-9-5-11(15(22)23)14-12(6-9)21-7-13(14)24-10-3-1-8(2-4-10)16(18,19)20/h1-7,21H,(H,22,23)
InChIKeyGKGJIDDCEDBMLO-UHFFFAOYSA-N
XLogP5.80
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.22
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773242
4-[1-[[6-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772831
4-[1-[[6-(3-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772424
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid
CID 2736158
5,6-dibromo-3-(4-bromophenyl)sulfanyl-1H-indole
CID 155411152
3-[1-[[7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 176773094
2-[4-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62648248
5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 63537127
5-bromo-3-(4-phenylphenyl)sulfanyl-1H-indole
CID 155411151
2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzenesulfonamide
CID 23546051

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid?
The IUPAC name of 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid (CID 175932799) is 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid is O=C(O)c1cc(Br)cc2[nH]cc(Sc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid?
The InChIKey is GKGJIDDCEDBMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO2S/c17-9-5-11(15(22)23)14-12(6-9)21-7-13(14)24-10-3-1-8(2-4-10)16(18,19)20/h1-7,21H,(H,22,23).
What are the key properties of 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid?
6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid has a molecular weight of 416.22 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid is sourced from PubChem (CID 175932799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).