N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

C26H25F3N2O — CID 54046774

IUPACN-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCOc1c(CNCc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H25F3N2O/c1-2-32-25-23(17-30-16-20-11-8-12-21(15-20)26(27,28)29)22-13-6-7-14-24(22)31(25)18-19-9-4-3-5-10-19/h3-15,30H,2,16-18H2,1H3
InChIKeyLQDAJIZLLKVEQX-UHFFFAOYSA-N
MW438.49 g/mol
LogP6.40
Rot. Bonds8

About N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 54046774) has the molecular formula C26H25F3N2O and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID54046774
Molecular FormulaC26H25F3N2O
Molecular Weight438.49 g/mol
Exact Mass438.19
IUPAC NameN-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCOc1c(CNCc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H25F3N2O/c1-2-32-25-23(17-30-16-20-11-8-12-21(15-20)26(27,28)29)22-13-6-7-14-24(22)31(25)18-19-9-4-3-5-10-19/h3-15,30H,2,16-18H2,1H3
InChIKeyLQDAJIZLLKVEQX-UHFFFAOYSA-N
XLogP6.40
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
CID 67883986
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole
CID 162539598
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
3-methoxy-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 142438224
2,2-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 78910480
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
3-ethynyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 167092328
2-(1-ethyl-6-fluoro-4-phenylmethoxyindol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 58303902

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 54046774) is N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is CCOc1c(CNCc2cccc(C(F)(F)F)c2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is LQDAJIZLLKVEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O/c1-2-32-25-23(17-30-16-20-11-8-12-21(15-20)26(27,28)29)22-13-6-7-14-24(22)31(25)18-19-9-4-3-5-10-19/h3-15,30H,2,16-18H2,1H3.
What are the key properties of N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine?
N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 438.49 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-2-ethoxyindol-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 54046774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).