2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole

C22H19ClF3N — CID 102479797

IUPAC2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole
SMILESCc1c2c(n(-c3ccc(C(F)(F)F)cc3)c1-c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C22H19ClF3N/c1-14-19-4-2-3-5-20(19)27(21(14)15-6-10-17(23)11-7-15)18-12-8-16(9-13-18)22(24,25)26/h6-13H,2-5H2,1H3
InChIKeyBDQRSIHEEASRLX-UHFFFAOYSA-N
MW389.85 g/mol
LogP7.00
Rot. Bonds2

About 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole

2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole (PubChem CID 102479797) has the molecular formula C22H19ClF3N and a molecular weight of 389.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole
PubChem CID102479797
Molecular FormulaC22H19ClF3N
Molecular Weight389.85 g/mol
Exact Mass389.12
IUPAC Name2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole
SMILESCc1c2c(n(-c3ccc(C(F)(F)F)cc3)c1-c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C22H19ClF3N/c1-14-19-4-2-3-5-20(19)27(21(14)15-6-10-17(23)11-7-15)18-12-8-16(9-13-18)22(24,25)26/h6-13H,2-5H2,1H3
InChIKeyBDQRSIHEEASRLX-UHFFFAOYSA-N
XLogP7.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.85
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole?
The IUPAC name of 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole (CID 102479797) is 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole?
The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole is Cc1c2c(n(-c3ccc(C(F)(F)F)cc3)c1-c1ccc(Cl)cc1)CCCC2.
What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole?
The InChIKey is BDQRSIHEEASRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N/c1-14-19-4-2-3-5-20(19)27(21(14)15-6-10-17(23)11-7-15)18-12-8-16(9-13-18)22(24,25)26/h6-13H,2-5H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole?
2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole has a molecular weight of 389.85 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole is sourced from PubChem (CID 102479797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).