N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine

C22H18F6N2O — CID 135079860

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine
SMILESC=C(COC)Cn1cc(/C=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C22H18F6N2O/c1-14(13-31-2)11-30-12-15(19-5-3-4-6-20(19)30)10-29-18-8-16(21(23,24)25)7-17(9-18)22(26,27)28/h3-10,12H,1,11,13H2,2H3/b29-10+
InChIKeyIKPPAQHMYLFENN-VYVUJPJFSA-N
MW440.39 g/mol
LogP6.63
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine

N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine (PubChem CID 135079860) has the molecular formula C22H18F6N2O and a molecular weight of 440.39 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine
PubChem CID135079860
Molecular FormulaC22H18F6N2O
Molecular Weight440.39 g/mol
Exact Mass440.13
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine
SMILESC=C(COC)Cn1cc(/C=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C22H18F6N2O/c1-14(13-31-2)11-30-12-15(19-5-3-4-6-20(19)30)10-29-18-8-16(21(23,24)25)7-17(9-18)22(26,27)28/h3-10,12H,1,11,13H2,2H3/b29-10+
InChIKeyIKPPAQHMYLFENN-VYVUJPJFSA-N
XLogP6.63
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 56.63
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

1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanimine
CID 102181753
4-[(1-ethylindol-3-yl)methylideneamino]benzoic acid
CID 23476815
2-[3-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]indol-1-yl]acetamide
CID 126388972
2-[3-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]indol-1-yl]acetamide
CID 126389976
ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate
CID 23476830
ethyl 2-[3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126109455
5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-2-chlorobenzoic acid
CID 126391337
3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid
CID 126391706
2-[3-[(2,4-difluorophenyl)iminomethyl]indol-1-yl]acetamide
CID 126389439
1-[3-[(1-methylindol-3-yl)methylideneamino]phenyl]ethanone
CID 23476824
2-[3-[(2-hydroxyphenyl)iminomethyl]indol-1-yl]acetamide
CID 126389678
2-(3-formylindol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21380516

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine (CID 135079860) is N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine is C=C(COC)Cn1cc(/C=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine?
The InChIKey is IKPPAQHMYLFENN-VYVUJPJFSA-N. The full InChI is InChI=1S/C22H18F6N2O/c1-14(13-31-2)11-30-12-15(19-5-3-4-6-20(19)30)10-29-18-8-16(21(23,24)25)7-17(9-18)22(26,27)28/h3-10,12H,1,11,13H2,2H3/b29-10+.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine?
N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine has a molecular weight of 440.39 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[2-(methoxymethyl)prop-2-enyl]indol-3-yl]methanimine is sourced from PubChem (CID 135079860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).