(E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide

C20H13ClF3N3O2 — CID 176557352

IUPAC(E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2cc(Cl)c(OCc3cccc(C(F)(F)F)c3)cc12)C(N)=O
InChIInChI=1S/C20H13ClF3N3O2/c21-16-7-17-15(13(9-27-17)5-12(8-25)19(26)28)6-18(16)29-10-11-2-1-3-14(4-11)20(22,23)24/h1-7,9,27H,10H2,(H2,26,28)/b12-5+
InChIKeyINRWBRNSNJJJMY-LFYBBSHMSA-N
MW419.79 g/mol
LogP4.81
Rot. Bonds5

About (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide

(E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide (PubChem CID 176557352) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide
PubChem CID176557352
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name(E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2cc(Cl)c(OCc3cccc(C(F)(F)F)c3)cc12)C(N)=O
InChIInChI=1S/C20H13ClF3N3O2/c21-16-7-17-15(13(9-27-17)5-12(8-25)19(26)28)6-18(16)29-10-11-2-1-3-14(4-11)20(22,23)24/h1-7,9,27H,10H2,(H2,26,28)/b12-5+
InChIKeyINRWBRNSNJJJMY-LFYBBSHMSA-N
XLogP4.81
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide (CID 176557352) is (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1c[nH]c2cc(Cl)c(OCc3cccc(C(F)(F)F)c3)cc12)C(N)=O.
What is the InChIKey of (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide?
The InChIKey is INRWBRNSNJJJMY-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c21-16-7-17-15(13(9-27-17)5-12(8-25)19(26)28)6-18(16)29-10-11-2-1-3-14(4-11)20(22,23)24/h1-7,9,27H,10H2,(H2,26,28)/b12-5+.
What are the key properties of (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide?
(E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 419.79 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-chloro-5-[[3-(trifluoromethyl)phenyl]methoxy]-1H-indol-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 176557352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).