4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C29H23BrF3NO3 — CID 123886368

IUPAC4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCCc1cc2c(cc1OCc1ccc3c(Br)cn(-c4ccccc4C(F)(F)F)c3c1)CC1C(C(=O)O)C21
InChIInChI=1S/C29H23BrF3NO3/c1-2-16-10-19-17(11-20-26(19)27(20)28(35)36)12-25(16)37-14-15-7-8-18-22(30)13-34(24(18)9-15)23-6-4-3-5-21(23)29(31,32)33/h3-10,12-13,20,26-27H,2,11,14H2,1H3,(H,35,36)
InChIKeyYHQLDCZZSKMWRO-UHFFFAOYSA-N
MW570.41 g/mol
LogP7.52
Rot. Bonds6

About 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 123886368) has the molecular formula C29H23BrF3NO3 and a molecular weight of 570.41 g/mol. Its IUPAC name is 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID123886368
Molecular FormulaC29H23BrF3NO3
Molecular Weight570.41 g/mol
Exact Mass569.08
IUPAC Name4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCCc1cc2c(cc1OCc1ccc3c(Br)cn(-c4ccccc4C(F)(F)F)c3c1)CC1C(C(=O)O)C21
InChIInChI=1S/C29H23BrF3NO3/c1-2-16-10-19-17(11-20-26(19)27(20)28(35)36)12-25(16)37-14-15-7-8-18-22(30)13-34(24(18)9-15)23-6-4-3-5-21(23)29(31,32)33/h3-10,12-13,20,26-27H,2,11,14H2,1H3,(H,35,36)
InChIKeyYHQLDCZZSKMWRO-UHFFFAOYSA-N
XLogP7.52
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.41
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
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
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
3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123146714
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
ethyl 3-ethyl-4-[[3-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 123900771
(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-[[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
1-(cyclopropylmethyl)-3-[1-[4-ethyl-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethenyl]urea
CID 143825374
1,4-dibromo-2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 86588170
(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
(1S,1aS,6aR)-4-hydroxy-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 68501974

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of 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) is 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is CCc1cc2c(cc1OCc1ccc3c(Br)cn(-c4ccccc4C(F)(F)F)c3c1)CC1C(C(=O)O)C21.
What is the InChIKey of 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is YHQLDCZZSKMWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrF3NO3/c1-2-16-10-19-17(11-20-26(19)27(20)28(35)36)12-25(16)37-14-15-7-8-18-22(30)13-34(24(18)9-15)23-6-4-3-5-21(23)29(31,32)33/h3-10,12-13,20,26-27H,2,11,14H2,1H3,(H,35,36).
What are the key properties of 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 570.41 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-1-[2-(trifluoromethyl)phenyl]indol-6-yl]methoxy]-3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 123886368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).