1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine

C22H21F3N2O — CID 102181753

IUPAC1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine
SMILESC=C(COC)Cn1cc(/C=N/Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C22H21F3N2O/c1-16(15-28-2)13-27-14-18(20-5-3-4-6-21(20)27)12-26-11-17-7-9-19(10-8-17)22(23,24)25/h3-10,12,14H,1,11,13,15H2,2H3/b26-12+
InChIKeyWZTYGSHWGDXDOZ-RPPGKUMJSA-N
MW386.42 g/mol
LogP5.48
Rot. Bonds7

About 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine

1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine (PubChem CID 102181753) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine.

Molecular Properties

Compound Name1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine
PubChem CID102181753
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine
SMILESC=C(COC)Cn1cc(/C=N/Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C22H21F3N2O/c1-16(15-28-2)13-27-14-18(20-5-3-4-6-21(20)27)12-26-11-17-7-9-19(10-8-17)22(23,24)25/h3-10,12,14H,1,11,13,15H2,2H3/b26-12+
InChIKeyWZTYGSHWGDXDOZ-RPPGKUMJSA-N
XLogP5.48
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine
CID 135079860
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229
N-[[1-[4-(trifluoromethyl)phenyl]indol-3-yl]methylidene]hydroxylamine
CID 176652794
ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126109455
methyl 5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395958
2-[3-[2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]acetamide
CID 3604032
methyl 5-[[3-[(E)-2-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396148
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]hydroxylamine
CID 3972019
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
N-benzyl-1-[1-(2-methylprop-2-enyl)indol-3-yl]ethanimine
CID 11347194
5-[[3-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 17311301
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine?
The IUPAC name of 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine (CID 102181753) is 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine.
What is the SMILES notation for 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine?
The canonical SMILES for 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine is C=C(COC)Cn1cc(/C=N/Cc2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine?
The InChIKey is WZTYGSHWGDXDOZ-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H21F3N2O/c1-16(15-28-2)13-27-14-18(20-5-3-4-6-21(20)27)12-26-11-17-7-9-19(10-8-17)22(23,24)25/h3-10,12,14H,1,11,13,15H2,2H3/b26-12+.
What are the key properties of 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine?
1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine has a molecular weight of 386.42 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine is sourced from PubChem (CID 102181753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).