(2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C26H19F3N2O3 — CID 126689601

IUPAC(2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5ccn(-c6ccccc6C(F)(F)F)c5c4)ncc3[C@@H]21
InChIInChI=1S/C26H19F3N2O3/c27-26(28,29)19-3-1-2-4-20(19)31-8-7-15-6-5-14(9-21(15)31)13-34-22-11-16-10-17-23(18(16)12-30-22)24(17)25(32)33/h1-9,11-12,17,23-24H,10,13H2,(H,32,33)/t17-,23-,24+/m1/s1
InChIKeyKARMFSIUAXFNEP-VEYWIMSWSA-N
MW464.44 g/mol
LogP5.59
Rot. Bonds5

About (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 126689601) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID126689601
Molecular FormulaC26H19F3N2O3
Molecular Weight464.44 g/mol
Exact Mass464.13
IUPAC Name(2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5ccn(-c6ccccc6C(F)(F)F)c5c4)ncc3[C@@H]21
InChIInChI=1S/C26H19F3N2O3/c27-26(28,29)19-3-1-2-4-20(19)31-8-7-15-6-5-14(9-21(15)31)13-34-22-11-16-10-17-23(18(16)12-30-22)24(17)25(32)33/h1-9,11-12,17,23-24H,10,13H2,(H,32,33)/t17-,23-,24+/m1/s1
InChIKeyKARMFSIUAXFNEP-VEYWIMSWSA-N
XLogP5.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Related Compounds

8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526699
4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123886368
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705221
8-[[3-fluoro-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123416287
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6-dihydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705222
8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526266
(2S,3S,4R)-8-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 91669176
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
ethyl (2S,3S,4R)-8-[(1,1-dimethyl-3-phenyl-2,3-dihydroinden-5-yl)methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118526450
3-ethyl-4-[[3-[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123532097
(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 163469939

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 126689601) is (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is O=C(O)[C@H]1[C@@H]2Cc3cc(OCc4ccc5ccn(-c6ccccc6C(F)(F)F)c5c4)ncc3[C@@H]21.
What is the InChIKey of (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is KARMFSIUAXFNEP-VEYWIMSWSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c27-26(28,29)19-3-1-2-4-20(19)31-8-7-15-6-5-14(9-21(15)31)13-34-22-11-16-10-17-23(18(16)12-30-22)24(17)25(32)33/h1-9,11-12,17,23-24H,10,13H2,(H,32,33)/t17-,23-,24+/m1/s1.
What are the key properties of (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
(2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 464.44 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-8-[[1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 126689601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).