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

C28H33F2NO6S — CID 146774886

IUPACmethyl (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
SMILESCOC(=O)[C@H](C)CN1[C@H](C)CC2=C(Cc3ccc(F)cc32)[C@H]1c1c(F)ccc(OCCOS(C)(=O)=O)c1C
InChIInChI=1S/C28H33F2NO6S/c1-16(28(32)35-4)15-31-17(2)12-22-21-14-20(29)7-6-19(21)13-23(22)27(31)26-18(3)25(9-8-24(26)30)36-10-11-37-38(5,33)34/h6-9,14,16-17,27H,10-13,15H2,1-5H3/t16-,17-,27+/m1/s1
InChIKeyRSNNMXUXHYWFDS-YJRQDOMCSA-N
MW549.64 g/mol
LogP4.58
Rot. Bonds9

About 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

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 (PubChem CID 146774886) has the molecular formula C28H33F2NO6S and a molecular weight of 549.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID146774886
Molecular FormulaC28H33F2NO6S
Molecular Weight549.64 g/mol
Exact Mass549.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](C)CN1[C@H](C)CC2=C(Cc3ccc(F)cc32)[C@H]1c1c(F)ccc(OCCOS(C)(=O)=O)c1C
InChIInChI=1S/C28H33F2NO6S/c1-16(28(32)35-4)15-31-17(2)12-22-21-14-20(29)7-6-19(21)13-23(22)27(31)26-18(3)25(9-8-24(26)30)36-10-11-37-38(5,33)34/h6-9,14,16-17,27H,10-13,15H2,1-5H3/t16-,17-,27+/m1/s1
InChIKeyRSNNMXUXHYWFDS-YJRQDOMCSA-N
XLogP4.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.58
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'}

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Related Compounds

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
(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)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
CID 157225366
methyl (2R)-2-[[(3R)-6-fluoro-1-[6-fluoro-3-(2-hydroxyethoxy)-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]but-3-ynoate
CID 142405341
(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135343554
3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol
CID 148545801
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
(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
3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135343775
methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
CID 138726994
methyl 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpropanoate
CID 103497970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C)CN1[C@H](C)CC2=C(Cc3ccc(F)cc32)[C@H]1c1c(F)ccc(OCCOS(C)(=O)=O)c1C.
What is the InChIKey of 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?
The InChIKey is RSNNMXUXHYWFDS-YJRQDOMCSA-N. The full InChI is InChI=1S/C28H33F2NO6S/c1-16(28(32)35-4)15-31-17(2)12-22-21-14-20(29)7-6-19(21)13-23(22)27(31)26-18(3)25(9-8-24(26)30)36-10-11-37-38(5,33)34/h6-9,14,16-17,27H,10-13,15H2,1-5H3/t16-,17-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.64 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146774886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).