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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Related Compounds

2-(3-methylpiperazin-1-yl)-1-(6-propan-2-yl-2,3-dihydroindol-1-yl)ethanone
CID 78079114
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 174698531
2-(4-chloro-2-methylphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 170306537
5-bromo-N-methyl-1-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]-2,3-dihydroindole-6-sulfonamide;hydrochloride
CID 90231904
1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone;hydrochloride
CID 71471886
2-(4-fluoro-2-methoxyphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 142476991
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 104975373
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
1-[7-[(3,5-dimethylpiperazin-1-yl)methoxy]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 22711893

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).