1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole

C21H22F3N3 — CID 139430880

IUPAC1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole
SMILESCN1CCN(c2cccc3c2cc(C(F)(F)F)n3Cc2ccccc2)CC1
InChIInChI=1S/C21H22F3N3/c1-25-10-12-26(13-11-25)18-8-5-9-19-17(18)14-20(21(22,23)24)27(19)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3
InChIKeyGJQFMDCAQBNWKX-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.46
Rot. Bonds3

About 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole

1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole (PubChem CID 139430880) has the molecular formula C21H22F3N3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole
PubChem CID139430880
Molecular FormulaC21H22F3N3
Molecular Weight373.42 g/mol
Exact Mass373.18
IUPAC Name1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole
SMILESCN1CCN(c2cccc3c2cc(C(F)(F)F)n3Cc2ccccc2)CC1
InChIInChI=1S/C21H22F3N3/c1-25-10-12-26(13-11-25)18-8-5-9-19-17(18)14-20(21(22,23)24)27(19)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3
InChIKeyGJQFMDCAQBNWKX-UHFFFAOYSA-N
XLogP4.46
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole?
The IUPAC name of 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole (CID 139430880) is 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole.
What is the SMILES notation for 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole?
The canonical SMILES for 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole is CN1CCN(c2cccc3c2cc(C(F)(F)F)n3Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole?
The InChIKey is GJQFMDCAQBNWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3/c1-25-10-12-26(13-11-25)18-8-5-9-19-17(18)14-20(21(22,23)24)27(19)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole?
1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole has a molecular weight of 373.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)indole is sourced from PubChem (CID 139430880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).