ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate

C25H21F3N2O4 — CID 141151420

IUPACethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate
SMILESCCOC(=O)Cc1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(OC)cn1
InChIInChI=1S/C25H21F3N2O4/c1-3-33-24(31)14-18-12-16-13-20(34-19-6-4-17(5-7-19)25(26,27)28)8-10-22(16)30(18)23-11-9-21(32-2)15-29-23/h4-13,15H,3,14H2,1-2H3
InChIKeyXKMVIGIOQPCHSK-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.95
Rot. Bonds7

About ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate

ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate (PubChem CID 141151420) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate
PubChem CID141151420
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Nameethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate
SMILESCCOC(=O)Cc1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(OC)cn1
InChIInChI=1S/C25H21F3N2O4/c1-3-33-24(31)14-18-12-16-13-20(34-19-6-4-17(5-7-19)25(26,27)28)8-10-22(16)30(18)23-11-9-21(32-2)15-29-23/h4-13,15H,3,14H2,1-2H3
InChIKeyXKMVIGIOQPCHSK-UHFFFAOYSA-N
XLogP5.95
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Methoxy-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10116182
3-Phenyl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10181815
3-(3-Methoxy-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10183763
3-(4-Fluoro-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10204795
3-(5-Methoxy-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 44399721
5-{2-[(R)-2-(6-Amino-pyridin-3-yl)-2-hydroxy-ethylamino]-ethoxy}-1-methyl-1H-indole-2-carboxylic acid
CID 9820697
3-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-propionic acid
CID 9884317
3-{5-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 9923982
2-Methyl-3-{5-[3-(pyridin-2-ylamino)-propoxy]-indol-1-yl}-propionic acid
CID 10132765
3-{5-[2-(5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-hexanoic acid
CID 10223113
3-{5-[2,2-Difluoro-2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-3-pyridin-3-yl-propionic acid
CID 44399412
3-Benzo[1,3]dioxol-5-yl-3-{5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 44399508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate (CID 141151420) is ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate is CCOC(=O)Cc1cc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(OC)cn1.
What is the InChIKey of ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate?
The InChIKey is XKMVIGIOQPCHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-3-33-24(31)14-18-12-16-13-20(34-19-6-4-17(5-7-19)25(26,27)28)8-10-22(16)30(18)23-11-9-21(32-2)15-29-23/h4-13,15H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate?
ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate has a molecular weight of 470.45 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-methoxy-2-pyridinyl)-5-[4-(trifluoromethyl)phenoxy]indol-2-yl]acetate is sourced from PubChem (CID 141151420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).