2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole

C16H12F3NS — CID 177386186

IUPAC2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole
SMILESCSc1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1
InChIInChI=1S/C16H12F3NS/c1-21-15-14(10-5-3-2-4-6-10)12-9-11(16(17,18)19)7-8-13(12)20-15/h2-9,20H,1H3
InChIKeyJTGBNNPCXZYKLN-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.58
Rot. Bonds2

About 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole

2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole (PubChem CID 177386186) has the molecular formula C16H12F3NS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole
PubChem CID177386186
Molecular FormulaC16H12F3NS
Molecular Weight307.34 g/mol
Exact Mass307.06
IUPAC Name2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole
SMILESCSc1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1
InChIInChI=1S/C16H12F3NS/c1-21-15-14(10-5-3-2-4-6-10)12-9-11(16(17,18)19)7-8-13(12)20-15/h2-9,20H,1H3
InChIKeyJTGBNNPCXZYKLN-UHFFFAOYSA-N
XLogP5.58
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-phenyl-5-(trifluoromethyl)-1H-indol-2-yl]methanamine
CID 163577022
(2-methylsulfanyl-1H-indol-3-yl)-[3-(trifluoromethyl)phenyl]diazene
CID 4271560
2-(4-phenylphenyl)-5-(trifluoromethyl)-1H-indole-3-carbaldehyde
CID 3538844
5-chloro-3-phenyl-2-(trifluoromethyl)-1H-indole
CID 1472079
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 140843151
1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride
CID 157145690
3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline
CID 138974613
1-fluoro-2-phenyl-4-(trifluoromethyl)benzene
CID 46314964
3-(9H-carbazol-3-yl)-6-(trifluoromethyl)-9-[4-(trifluoromethyl)phenyl]carbazole
CID 59307060
1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium
CID 169224955
3-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-5-(trifluoromethyl)-1H-indole
CID 10149294
4-phenyl-6-(trifluoromethyl)quinolin-3-amine
CID 10469344

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole?
The IUPAC name of 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole (CID 177386186) is 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole?
The canonical SMILES for 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole is CSc1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole?
The InChIKey is JTGBNNPCXZYKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS/c1-21-15-14(10-5-3-2-4-6-10)12-9-11(16(17,18)19)7-8-13(12)20-15/h2-9,20H,1H3.
What are the key properties of 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole?
2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole has a molecular weight of 307.34 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 177386186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).