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

C31H28F3N3O2 — CID 127038748

IUPAC6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one
SMILESCc1ccc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2c1
InChIInChI=1S/C31H28F3N3O2/c1-21-9-10-29-27(15-21)30(38)23(20-39-29)18-36-13-11-35(12-14-36)17-22-19-37(28-8-3-2-7-26(22)28)25-6-4-5-24(16-25)31(32,33)34/h2-10,15-16,19-20H,11-14,17-18H2,1H3
InChIKeyIZDAKKZWUYYSLJ-UHFFFAOYSA-N
MW531.58 g/mol
LogP6.38
Rot. Bonds5

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

6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one (PubChem CID 127038748) has the molecular formula C31H28F3N3O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one
PubChem CID127038748
Molecular FormulaC31H28F3N3O2
Molecular Weight531.58 g/mol
Exact Mass531.21
IUPAC Name6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one
SMILESCc1ccc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2c1
InChIInChI=1S/C31H28F3N3O2/c1-21-9-10-29-27(15-21)30(38)23(20-39-29)18-36-13-11-35(12-14-36)17-22-19-37(28-8-3-2-7-26(22)28)25-6-4-5-24(16-25)31(32,33)34/h2-10,15-16,19-20H,11-14,17-18H2,1H3
InChIKeyIZDAKKZWUYYSLJ-UHFFFAOYSA-N
XLogP6.38
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one (CID 127038748) is 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one is Cc1ccc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is IZDAKKZWUYYSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O2/c1-21-9-10-29-27(15-21)30(38)23(20-39-29)18-36-13-11-35(12-14-36)17-22-19-37(28-8-3-2-7-26(22)28)25-6-4-5-24(16-25)31(32,33)34/h2-10,15-16,19-20H,11-14,17-18H2,1H3.
What are the key properties of 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one?
6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 531.58 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 127038748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).