methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate

C25H18F3NO4 — CID 134870538

IUPACmethyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2n1Cc1ccccc1
InChIInChI=1S/C25H18F3NO4/c1-32-24(31)23(30)22-14-19-13-18(17-7-10-20(11-8-17)33-25(26,27)28)9-12-21(19)29(22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyPIEBCIDUGDPUIH-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.61
Rot. Bonds6

About methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate

methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate (PubChem CID 134870538) has the molecular formula C25H18F3NO4 and a molecular weight of 453.42 g/mol. Its IUPAC name is methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate
PubChem CID134870538
Molecular FormulaC25H18F3NO4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Namemethyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2n1Cc1ccccc1
InChIInChI=1S/C25H18F3NO4/c1-32-24(31)23(30)22-14-19-13-18(17-7-10-20(11-8-17)33-25(26,27)28)9-12-21(19)29(22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyPIEBCIDUGDPUIH-UHFFFAOYSA-N
XLogP5.61
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.61
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 methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate (CID 134870538) is methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate is COC(=O)C(=O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2n1Cc1ccccc1.
What is the InChIKey of methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate?
The InChIKey is PIEBCIDUGDPUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4/c1-32-24(31)23(30)22-14-19-13-18(17-7-10-20(11-8-17)33-25(26,27)28)9-12-21(19)29(22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3.
What are the key properties of methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate?
methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate has a molecular weight of 453.42 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-2-yl]-2-oxoacetate is sourced from PubChem (CID 134870538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).