3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one

C21H18F3NO2 — CID 129193699

IUPAC3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one
SMILESCc1ccc2c(C3CCC(=O)C3)cn(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C21H18F3NO2/c1-13-2-9-18-19(14-3-6-16(26)11-14)12-25(20(18)10-13)15-4-7-17(8-5-15)27-21(22,23)24/h2,4-5,7-10,12,14H,3,6,11H2,1H3
InChIKeyATXCPAFTHHOCKO-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.67
Rot. Bonds3

About 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one

3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one (PubChem CID 129193699) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one
PubChem CID129193699
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one
SMILESCc1ccc2c(C3CCC(=O)C3)cn(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIInChI=1S/C21H18F3NO2/c1-13-2-9-18-19(14-3-6-16(26)11-14)12-25(20(18)10-13)15-4-7-17(8-5-15)27-21(22,23)24/h2,4-5,7-10,12,14H,3,6,11H2,1H3
InChIKeyATXCPAFTHHOCKO-UHFFFAOYSA-N
XLogP5.67
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one?
The IUPAC name of 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one (CID 129193699) is 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one.
What is the SMILES notation for 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one?
The canonical SMILES for 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one is Cc1ccc2c(C3CCC(=O)C3)cn(-c3ccc(OC(F)(F)F)cc3)c2c1.
What is the InChIKey of 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one?
The InChIKey is ATXCPAFTHHOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-13-2-9-18-19(14-3-6-16(26)11-14)12-25(20(18)10-13)15-4-7-17(8-5-15)27-21(22,23)24/h2,4-5,7-10,12,14H,3,6,11H2,1H3.
What are the key properties of 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one?
3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one has a molecular weight of 373.37 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]cyclopentan-1-one is sourced from PubChem (CID 129193699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).