methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C33H36FNO7S — CID 118864899

IUPACmethyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(OCC6CN(S(C)(=O)=O)C6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C33H36FNO7S/c1-19-11-24(40-17-21-15-35(16-21)43(4,37)38)12-20(2)32(19)26-7-9-28(34)33-27(26)8-10-29(33)42-23-5-6-25-22(13-31(36)39-3)18-41-30(25)14-23/h5-7,9,11-12,14,21-22,29H,8,10,13,15-18H2,1-4H3/t22?,29-/m1/s1
InChIKeyVNBAMPLWPJLTFW-OLVCOQPYSA-N
MW609.72 g/mol
LogP5.49
Rot. Bonds9

About methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 118864899) has the molecular formula C33H36FNO7S and a molecular weight of 609.72 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID118864899
Molecular FormulaC33H36FNO7S
Molecular Weight609.72 g/mol
Exact Mass609.22
IUPAC Namemethyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(OCC6CN(S(C)(=O)=O)C6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C33H36FNO7S/c1-19-11-24(40-17-21-15-35(16-21)43(4,37)38)12-20(2)32(19)26-7-9-28(34)33-27(26)8-10-29(33)42-23-5-6-25-22(13-31(36)39-3)18-41-30(25)14-23/h5-7,9,11-12,14,21-22,29H,8,10,13,15-18H2,1-4H3/t22?,29-/m1/s1
InChIKeyVNBAMPLWPJLTFW-OLVCOQPYSA-N
XLogP5.49
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 118864899) is methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(OCC6CN(S(C)(=O)=O)C6)cc5C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is VNBAMPLWPJLTFW-OLVCOQPYSA-N. The full InChI is InChI=1S/C33H36FNO7S/c1-19-11-24(40-17-21-15-35(16-21)43(4,37)38)12-20(2)32(19)26-7-9-28(34)33-27(26)8-10-29(33)42-23-5-6-25-22(13-31(36)39-3)18-41-30(25)14-23/h5-7,9,11-12,14,21-22,29H,8,10,13,15-18H2,1-4H3/t22?,29-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 609.72 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 118864899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).