6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one

C32H30F3N3O2 — CID 25118615

IUPAC6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one
SMILESCc1cc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIInChI=1S/C32H30F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37-12-10-36(11-13-37)17-23-19-38(29-9-4-3-8-27(23)29)26-7-5-6-25(16-26)32(33,34)35/h3-9,14-16,19-20H,10-13,17-18H2,1-2H3
InChIKeyHBUDZKAZALTXNS-UHFFFAOYSA-N
MW545.61 g/mol
LogP6.69
Rot. Bonds5

About 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one

6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one (PubChem CID 25118615) has the molecular formula C32H30F3N3O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one
PubChem CID25118615
Molecular FormulaC32H30F3N3O2
Molecular Weight545.61 g/mol
Exact Mass545.23
IUPAC Name6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one
SMILESCc1cc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIInChI=1S/C32H30F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37-12-10-36(11-13-37)17-23-19-38(29-9-4-3-8-27(23)29)26-7-5-6-25(16-26)32(33,34)35/h3-9,14-16,19-20H,10-13,17-18H2,1-2H3
InChIKeyHBUDZKAZALTXNS-UHFFFAOYSA-N
XLogP6.69
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one (CID 25118615) is 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one is Cc1cc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C.
What is the InChIKey of 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is HBUDZKAZALTXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37-12-10-36(11-13-37)17-23-19-38(29-9-4-3-8-27(23)29)26-7-5-6-25(16-26)32(33,34)35/h3-9,14-16,19-20H,10-13,17-18H2,1-2H3.
What are the key properties of 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one?
6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 545.61 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 25118615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).