2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone

C25H29F4N3O2 — CID 22711825

IUPAC2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1cc2c(cc1N1CC(C)N(C)C(C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2
InChIInChI=1S/C25H29F4N3O2/c1-15-13-31(14-16(2)30(15)3)21-12-20-17(10-22(21)34-4)8-9-32(20)23(33)11-18-6-5-7-19(24(18)26)25(27,28)29/h5-7,10,12,15-16H,8-9,11,13-14H2,1-4H3
InChIKeyKCKUPSFGTHKWRY-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.51
Rot. Bonds4

About 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone

2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 22711825) has the molecular formula C25H29F4N3O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID22711825
Molecular FormulaC25H29F4N3O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Name2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1cc2c(cc1N1CC(C)N(C)C(C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2
InChIInChI=1S/C25H29F4N3O2/c1-15-13-31(14-16(2)30(15)3)21-12-20-17(10-22(21)34-4)8-9-32(20)23(33)11-18-6-5-7-19(24(18)26)25(27,28)29/h5-7,10,12,15-16H,8-9,11,13-14H2,1-4H3
InChIKeyKCKUPSFGTHKWRY-UHFFFAOYSA-N
XLogP4.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone (CID 22711825) is 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone is COc1cc2c(cc1N1CC(C)N(C)C(C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2.
What is the InChIKey of 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is KCKUPSFGTHKWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O2/c1-15-13-31(14-16(2)30(15)3)21-12-20-17(10-22(21)34-4)8-9-32(20)23(33)11-18-6-5-7-19(24(18)26)25(27,28)29/h5-7,10,12,15-16H,8-9,11,13-14H2,1-4H3.
What are the key properties of 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone?
2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 479.52 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-methoxy-6-(3,4,5-trimethylpiperazin-1-yl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 22711825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).