2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride

C16H21ClF3N3O2 — CID 78079147

IUPAC2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
SMILESCC1CN(CC(=O)N2CCc3ccc(OC(F)(F)F)cc32)CCN1.Cl
InChIInChI=1S/C16H20F3N3O2.ClH/c1-11-9-21(7-5-20-11)10-15(23)22-6-4-12-2-3-13(8-14(12)22)24-16(17,18)19;/h2-3,8,11,20H,4-7,9-10H2,1H3;1H
InChIKeyIHAQNABLHANLSX-UHFFFAOYSA-N
MW379.81 g/mol
LogP2.19
Rot. Bonds3

About 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride

2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride (PubChem CID 78079147) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
PubChem CID78079147
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Name2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
SMILESCC1CN(CC(=O)N2CCc3ccc(OC(F)(F)F)cc32)CCN1.Cl
InChIInChI=1S/C16H20F3N3O2.ClH/c1-11-9-21(7-5-20-11)10-15(23)22-6-4-12-2-3-13(8-14(12)22)24-16(17,18)19;/h2-3,8,11,20H,4-7,9-10H2,1H3;1H
InChIKeyIHAQNABLHANLSX-UHFFFAOYSA-N
XLogP2.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride (CID 78079147) is 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride is CC1CN(CC(=O)N2CCc3ccc(OC(F)(F)F)cc32)CCN1.Cl.
What is the InChIKey of 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
The InChIKey is IHAQNABLHANLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2.ClH/c1-11-9-21(7-5-20-11)10-15(23)22-6-4-12-2-3-13(8-14(12)22)24-16(17,18)19;/h2-3,8,11,20H,4-7,9-10H2,1H3;1H.
What are the key properties of 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride?
2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride has a molecular weight of 379.81 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperazin-1-yl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 78079147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).