2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole

C22H23F4N — CID 141074593

IUPAC2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole
SMILESCc1cccc2[nH]c(CC(CC(C)(C)c3ccc(F)cc3)C(F)(F)F)cc12
InChIInChI=1S/C22H23F4N/c1-14-5-4-6-20-19(14)12-18(27-20)11-16(22(24,25)26)13-21(2,3)15-7-9-17(23)10-8-15/h4-10,12,16,27H,11,13H2,1-3H3
InChIKeyONEUDLXHNQBQAT-UHFFFAOYSA-N
MW377.43 g/mol
LogP6.70
Rot. Bonds5

About 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole

2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole (PubChem CID 141074593) has the molecular formula C22H23F4N and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole
PubChem CID141074593
Molecular FormulaC22H23F4N
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole
SMILESCc1cccc2[nH]c(CC(CC(C)(C)c3ccc(F)cc3)C(F)(F)F)cc12
InChIInChI=1S/C22H23F4N/c1-14-5-4-6-20-19(14)12-18(27-20)11-16(22(24,25)26)13-21(2,3)15-7-9-17(23)10-8-15/h4-10,12,16,27H,11,13H2,1-3H3
InChIKeyONEUDLXHNQBQAT-UHFFFAOYSA-N
XLogP6.70
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.43
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole (CID 141074593) is 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole is Cc1cccc2[nH]c(CC(CC(C)(C)c3ccc(F)cc3)C(F)(F)F)cc12.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole?
The InChIKey is ONEUDLXHNQBQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N/c1-14-5-4-6-20-19(14)12-18(27-20)11-16(22(24,25)26)13-21(2,3)15-7-9-17(23)10-8-15/h4-10,12,16,27H,11,13H2,1-3H3.
What are the key properties of 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole?
2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole has a molecular weight of 377.43 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-4-methyl-1H-indole is sourced from PubChem (CID 141074593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).