2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole

C22H15F6NS — CID 118908931

IUPAC2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole
SMILESFC(F)(F)CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H15F6NS/c23-21(24,25)12-16(18-7-4-10-30-18)19-15-9-8-14(22(26,27)28)11-17(15)29-20(19)13-5-2-1-3-6-13/h1-11,16,29H,12H2
InChIKeyIQZZYPJQFWQMQQ-UHFFFAOYSA-N
MW439.42 g/mol
LogP8.00
Rot. Bonds4

About 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole

2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole (PubChem CID 118908931) has the molecular formula C22H15F6NS and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole.

Molecular Properties

Compound Name2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole
PubChem CID118908931
Molecular FormulaC22H15F6NS
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole
SMILESFC(F)(F)CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H15F6NS/c23-21(24,25)12-16(18-7-4-10-30-18)19-15-9-8-14(22(26,27)28)11-17(15)29-20(19)13-5-2-1-3-6-13/h1-11,16,29H,12H2
InChIKeyIQZZYPJQFWQMQQ-UHFFFAOYSA-N
XLogP8.00
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole?
The IUPAC name of 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole (CID 118908931) is 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole.
What is the SMILES notation for 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole?
The canonical SMILES for 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole is FC(F)(F)CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole?
The InChIKey is IQZZYPJQFWQMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NS/c23-21(24,25)12-16(18-7-4-10-30-18)19-15-9-8-14(22(26,27)28)11-17(15)29-20(19)13-5-2-1-3-6-13/h1-11,16,29H,12H2.
What are the key properties of 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole?
2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole has a molecular weight of 439.42 g/mol, XLogP of 8.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(trifluoromethyl)-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole is sourced from PubChem (CID 118908931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).