2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

C16H20F3N3O — CID 71472011

IUPAC2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc(C(F)(F)F)cc32)CCN1
InChIInChI=1S/C16H20F3N3O/c1-11-9-21(7-5-20-11)10-15(23)22-6-4-12-2-3-13(8-14(12)22)16(17,18)19/h2-3,8,11,20H,4-7,9-10H2,1H3/t11-/m1/s1
InChIKeyBSQRABNHDCTXBE-LLVKDONJSA-N
MW327.35 g/mol
LogP1.89
Rot. Bonds2

About 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 71472011) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID71472011
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc(C(F)(F)F)cc32)CCN1
InChIInChI=1S/C16H20F3N3O/c1-11-9-21(7-5-20-11)10-15(23)22-6-4-12-2-3-13(8-14(12)22)16(17,18)19/h2-3,8,11,20H,4-7,9-10H2,1H3/t11-/m1/s1
InChIKeyBSQRABNHDCTXBE-LLVKDONJSA-N
XLogP1.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (CID 71472011) is 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CCc3ccc(C(F)(F)F)cc32)CCN1.
What is the InChIKey of 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is BSQRABNHDCTXBE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-11-9-21(7-5-20-11)10-15(23)22-6-4-12-2-3-13(8-14(12)22)16(17,18)19/h2-3,8,11,20H,4-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?
2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 327.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 71472011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).