(4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid

C28H24F2N2O4 — CID 126708068

IUPAC(4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid
SMILESCOc1ccc(F)c(N2CC(C)(C)c3cc(F)c(COc4cc5c(cn4)C4=C(C(=O)O)[C@@H]4C5)cc32)c1
InChIInChI=1S/C28H24F2N2O4/c1-28(2)13-32(23-9-16(35-3)4-5-20(23)29)22-7-15(21(30)10-19(22)28)12-36-24-8-14-6-17-25(18(14)11-31-24)26(17)27(33)34/h4-5,7-11,17H,6,12-13H2,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyQRWTUCYYYBOAAL-QGZVFWFLSA-N
MW490.51 g/mol
LogP5.40
Rot. Bonds6

About (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid

(4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid (PubChem CID 126708068) has the molecular formula C28H24F2N2O4 and a molecular weight of 490.51 g/mol. Its IUPAC name is (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid
PubChem CID126708068
Molecular FormulaC28H24F2N2O4
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name(4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid
SMILESCOc1ccc(F)c(N2CC(C)(C)c3cc(F)c(COc4cc5c(cn4)C4=C(C(=O)O)[C@@H]4C5)cc32)c1
InChIInChI=1S/C28H24F2N2O4/c1-28(2)13-32(23-9-16(35-3)4-5-20(23)29)22-7-15(21(30)10-19(22)28)12-36-24-8-14-6-17-25(18(14)11-31-24)26(17)27(33)34/h4-5,7-11,17H,6,12-13H2,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyQRWTUCYYYBOAAL-QGZVFWFLSA-N
XLogP5.40
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
CID 144962320
ethyl (2S,3S,4R)-8-[[6-fluoro-1,1-dimethyl-3-(2-methylphenyl)-2,3-dihydroinden-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 126705211
1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 126705195
5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 75112789
(3S)-3-cyclopropyl-3-[3-[[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126567407
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977202
5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771693
CID 123839830
CID 123839830
1-(2-fluoro-5-methoxyphenyl)piperidin-4-ol
CID 70198128
[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)imidazol-4-yl]methanol
CID 126567428
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid?
The IUPAC name of (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid (CID 126708068) is (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid?
The canonical SMILES for (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid is COc1ccc(F)c(N2CC(C)(C)c3cc(F)c(COc4cc5c(cn4)C4=C(C(=O)O)[C@@H]4C5)cc32)c1.
What is the InChIKey of (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid?
The InChIKey is QRWTUCYYYBOAAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24F2N2O4/c1-28(2)13-32(23-9-16(35-3)4-5-20(23)29)22-7-15(21(30)10-19(22)28)12-36-24-8-14-6-17-25(18(14)11-31-24)26(17)27(33)34/h4-5,7-11,17H,6,12-13H2,1-3H3,(H,33,34)/t17-/m1/s1.
What are the key properties of (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid?
(4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 126708068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).