[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate

C42H34F6N2O3 — CID 87855979

IUPAC[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
SMILESO=C(Oc1cn(C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12)C(=O)c1cn(C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C42H34F6N2O3/c43-41(44,45)29-15-9-25(10-16-29)27-13-19-36-33(21-27)35(23-49(36)31-5-1-2-6-31)39(51)40(52)53-38-24-50(32-7-3-4-8-32)37-20-14-28(22-34(37)38)26-11-17-30(18-12-26)42(46,47)48/h9-24,31-32H,1-8H2
InChIKeyXXCYVPYBQSTYGZ-UHFFFAOYSA-N
MW728.73 g/mol
LogP11.99
Rot. Bonds7

About [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate

[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate (PubChem CID 87855979) has the molecular formula C42H34F6N2O3 and a molecular weight of 728.73 g/mol. Its IUPAC name is [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Name[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
PubChem CID87855979
Molecular FormulaC42H34F6N2O3
Molecular Weight728.73 g/mol
Exact Mass728.25
IUPAC Name[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
SMILESO=C(Oc1cn(C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12)C(=O)c1cn(C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C42H34F6N2O3/c43-41(44,45)29-15-9-25(10-16-29)27-13-19-36-33(21-27)35(23-49(36)31-5-1-2-6-31)39(51)40(52)53-38-24-50(32-7-3-4-8-32)37-20-14-28(22-34(37)38)26-11-17-30(18-12-26)42(46,47)48/h9-24,31-32H,1-8H2
InChIKeyXXCYVPYBQSTYGZ-UHFFFAOYSA-N
XLogP11.99
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.73
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate (CID 87855979) is [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate is O=C(Oc1cn(C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12)C(=O)c1cn(C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The InChIKey is XXCYVPYBQSTYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F6N2O3/c43-41(44,45)29-15-9-25(10-16-29)27-13-19-36-33(21-27)35(23-49(36)31-5-1-2-6-31)39(51)40(52)53-38-24-50(32-7-3-4-8-32)37-20-14-28(22-34(37)38)26-11-17-30(18-12-26)42(46,47)48/h9-24,31-32H,1-8H2.
What are the key properties of [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate has a molecular weight of 728.73 g/mol, XLogP of 11.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 87855979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).