ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate

C27H25F3N2O3 — CID 139561048

IUPACethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(F)(F)F)c2c1
InChIInChI=1S/C27H25F3N2O3/c1-2-34-26(33)15-21-7-3-4-9-25(21)35-17-19-13-23(20-8-5-6-18(12-20)16-31)22-10-11-32(24(22)14-19)27(28,29)30/h3-14H,2,15-17,31H2,1H3
InChIKeyYSUXIVUUZZJOEH-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.93
Rot. Bonds8

About ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate (PubChem CID 139561048) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate
PubChem CID139561048
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(F)(F)F)c2c1
InChIInChI=1S/C27H25F3N2O3/c1-2-34-26(33)15-21-7-3-4-9-25(21)35-17-19-13-23(20-8-5-6-18(12-20)16-31)22-10-11-32(24(22)14-19)27(28,29)30/h3-14H,2,15-17,31H2,1H3
InChIKeyYSUXIVUUZZJOEH-UHFFFAOYSA-N
XLogP5.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate (CID 139561048) is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(F)(F)F)c2c1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate?
The InChIKey is YSUXIVUUZZJOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-2-34-26(33)15-21-7-3-4-9-25(21)35-17-19-13-23(20-8-5-6-18(12-20)16-31)22-10-11-32(24(22)14-19)27(28,29)30/h3-14H,2,15-17,31H2,1H3.
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate has a molecular weight of 482.50 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-(trifluoromethyl)indol-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).