N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide

C25H19F3N2O — CID 156881358

IUPACN-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C25H19F3N2O/c1-2-24(31)29-22-10-11-23-20(15-22)12-13-30(23)16-17-6-8-18(9-7-17)19-4-3-5-21(14-19)25(26,27)28/h2-15H,1,16H2,(H,29,31)
InChIKeyUYYDFAAPPUCZSG-UHFFFAOYSA-N
MW420.43 g/mol
LogP6.50
Rot. Bonds5

About N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide

N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide (PubChem CID 156881358) has the molecular formula C25H19F3N2O and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide
PubChem CID156881358
Molecular FormulaC25H19F3N2O
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C25H19F3N2O/c1-2-24(31)29-22-10-11-23-20(15-22)12-13-30(23)16-17-6-8-18(9-7-17)19-4-3-5-21(14-19)25(26,27)28/h2-15H,1,16H2,(H,29,31)
InChIKeyUYYDFAAPPUCZSG-UHFFFAOYSA-N
XLogP6.50
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide (CID 156881358) is N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(ccn2Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide?
The InChIKey is UYYDFAAPPUCZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O/c1-2-24(31)29-22-10-11-23-20(15-22)12-13-30(23)16-17-6-8-18(9-7-17)19-4-3-5-21(14-19)25(26,27)28/h2-15H,1,16H2,(H,29,31).
What are the key properties of N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide?
N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide has a molecular weight of 420.43 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 156881358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).