methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate

C28H34FNO6S — CID 147154829

IUPACmethyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1[C@H](C)CC2=C(Cc3ccccc32)[C@H]1c1c(F)ccc(OCCOS(C)(=O)=O)c1C
InChIInChI=1S/C28H34FNO6S/c1-17(28(31)34-4)16-30-18(2)14-22-21-9-7-6-8-20(21)15-23(22)27(30)26-19(3)25(11-10-24(26)29)35-12-13-36-37(5,32)33/h6-11,17-18,27H,12-16H2,1-5H3/t17-,18+,27-/m0/s1
InChIKeyBURPYWPOYPUIPG-WNGDZKDKSA-N
MW531.65 g/mol
LogP4.44
Rot. Bonds9

About methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate

methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate (PubChem CID 147154829) has the molecular formula C28H34FNO6S and a molecular weight of 531.65 g/mol. Its IUPAC name is methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate
PubChem CID147154829
Molecular FormulaC28H34FNO6S
Molecular Weight531.65 g/mol
Exact Mass531.21
IUPAC Namemethyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1[C@H](C)CC2=C(Cc3ccccc32)[C@H]1c1c(F)ccc(OCCOS(C)(=O)=O)c1C
InChIInChI=1S/C28H34FNO6S/c1-17(28(31)34-4)16-30-18(2)14-22-21-9-7-6-8-20(21)15-23(22)27(30)26-19(3)25(11-10-24(26)29)35-12-13-36-37(5,32)33/h6-11,17-18,27H,12-16H2,1-5H3/t17-,18+,27-/m0/s1
InChIKeyBURPYWPOYPUIPG-WNGDZKDKSA-N
XLogP4.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate with MolForge

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Related Compounds

methyl (2R)-3-[(1S,3R)-6-fluoro-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate
CID 146774886
(2S)-3-[(1S,3R)-1-[3-[2-(butylamino)ethoxy]-6-fluoro-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 147674446
(2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 147296326
(2S)-3-[(1S,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethylamino]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 158784155
(2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 158831329
ethyl 2-[2-[(2S,3S)-3-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]butan-2-yl]oxyethoxy]acetate
CID 147813656
methyl 4-[4-[3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]propyl]piperazin-1-yl]butanoate
CID 159114495
methyl 3-[1-[6-fluoro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
CID 155032462
(1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 160788769
8-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]octan-1-ol
CID 158841731
(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 158221259
(2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 158418952

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate (CID 147154829) is methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate is COC(=O)[C@@H](C)CN1[C@H](C)CC2=C(Cc3ccccc32)[C@H]1c1c(F)ccc(OCCOS(C)(=O)=O)c1C.
What is the InChIKey of methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate?
The InChIKey is BURPYWPOYPUIPG-WNGDZKDKSA-N. The full InChI is InChI=1S/C28H34FNO6S/c1-17(28(31)34-4)16-30-18(2)14-22-21-9-7-6-8-20(21)15-23(22)27(30)26-19(3)25(11-10-24(26)29)35-12-13-36-37(5,32)33/h6-11,17-18,27H,12-16H2,1-5H3/t17-,18+,27-/m0/s1.
What are the key properties of methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate?
methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate has a molecular weight of 531.65 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1S,3R)-1-[6-fluoro-2-methyl-3-(2-methylsulfonyloxyethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 147154829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).