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

C42H34F6N2O3 — CID 87941244

IUPAC[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
SMILESO=C(Oc1cn(C2CCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12)C(=O)c1cn(C2CCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C42H34F6N2O3/c43-41(44,45)29-9-5-7-25(19-29)27-15-17-36-33(21-27)35(23-49(36)31-11-1-2-12-31)39(51)40(52)53-38-24-50(32-13-3-4-14-32)37-18-16-28(22-34(37)38)26-8-6-10-30(20-26)42(46,47)48/h5-10,15-24,31-32H,1-4,11-14H2
InChIKeyZOTOPTIBUMSIOG-UHFFFAOYSA-N
MW728.73 g/mol
LogP11.99
Rot. Bonds7

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

[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate (PubChem CID 87941244) has the molecular formula C42H34F6N2O3 and a molecular weight of 728.73 g/mol. Its IUPAC name is [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Name[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
PubChem CID87941244
Molecular FormulaC42H34F6N2O3
Molecular Weight728.73 g/mol
Exact Mass728.25
IUPAC Name[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
SMILESO=C(Oc1cn(C2CCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12)C(=O)c1cn(C2CCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C42H34F6N2O3/c43-41(44,45)29-9-5-7-25(19-29)27-15-17-36-33(21-27)35(23-49(36)31-11-1-2-12-31)39(51)40(52)53-38-24-50(32-13-3-4-14-32)37-18-16-28(22-34(37)38)26-8-6-10-30(20-26)42(46,47)48/h5-10,15-24,31-32H,1-4,11-14H2
InChIKeyZOTOPTIBUMSIOG-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'}

Analyze [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate (CID 87941244) is [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate is O=C(Oc1cn(C2CCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12)C(=O)c1cn(C2CCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The InChIKey is ZOTOPTIBUMSIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F6N2O3/c43-41(44,45)29-9-5-7-25(19-29)27-15-17-36-33(21-27)35(23-49(36)31-11-1-2-12-31)39(51)40(52)53-38-24-50(32-13-3-4-14-32)37-18-16-28(22-34(37)38)26-8-6-10-30(20-26)42(46,47)48/h5-10,15-24,31-32H,1-4,11-14H2.
What are the key properties of [1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(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-[3-(trifluoromethyl)phenyl]indol-3-yl] 2-[1-cyclopentyl-5-[3-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 87941244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).