ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate

C26H24F3N3O3 — CID 139561118

IUPACethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(F)(F)F)c2c1
InChIInChI=1S/C26H24F3N3O3/c1-2-34-25(33)14-19-5-3-4-6-24(19)35-16-17-11-22(18-7-9-31-20(13-18)15-30)21-8-10-32(23(21)12-17)26(27,28)29/h3-13H,2,14-16,30H2,1H3
InChIKeyMILSUFYSFDXCMJ-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.32
Rot. Bonds8

About ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate (PubChem CID 139561118) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate
PubChem CID139561118
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Nameethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(F)(F)F)c2c1
InChIInChI=1S/C26H24F3N3O3/c1-2-34-25(33)14-19-5-3-4-6-24(19)35-16-17-11-22(18-7-9-31-20(13-18)15-30)21-8-10-32(23(21)12-17)26(27,28)29/h3-13H,2,14-16,30H2,1H3
InChIKeyMILSUFYSFDXCMJ-UHFFFAOYSA-N
XLogP5.32
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate (CID 139561118) is ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C(F)(F)F)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate?
The InChIKey is MILSUFYSFDXCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-2-34-25(33)14-19-5-3-4-6-24(19)35-16-17-11-22(18-7-9-31-20(13-18)15-30)21-8-10-32(23(21)12-17)26(27,28)29/h3-13H,2,14-16,30H2,1H3.
What are the key properties of ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate has a molecular weight of 483.49 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).