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

C32H31FN2O4 — CID 86697338

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6cn(C)cn6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C32H31FN2O4/c1-18-11-20(27-15-35(3)17-34-27)12-19(2)31(18)24-7-9-26(33)32-25(24)8-10-28(32)39-22-5-6-23-21(13-30(36)37-4)16-38-29(23)14-22/h5-7,9,11-12,14-15,17,21,28H,8,10,13,16H2,1-4H3/t21-,28-/m1/s1
InChIKeySVMJAMXHISTAQK-LYZGTLIUSA-N
MW526.61 g/mol
LogP6.62
Rot. Bonds6

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

methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697338) has the molecular formula C32H31FN2O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697338
Molecular FormulaC32H31FN2O4
Molecular Weight526.61 g/mol
Exact Mass526.23
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6cn(C)cn6)cc5C)ccc(F)c43)ccc21
InChIInChI=1S/C32H31FN2O4/c1-18-11-20(27-15-35(3)17-34-27)12-19(2)31(18)24-7-9-26(33)32-25(24)8-10-28(32)39-22-5-6-23-21(13-30(36)37-4)16-38-29(23)14-22/h5-7,9,11-12,14-15,17,21,28H,8,10,13,16H2,1-4H3/t21-,28-/m1/s1
InChIKeySVMJAMXHISTAQK-LYZGTLIUSA-N
XLogP6.62
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 2-[6-[[4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118864878
methyl 2-[6-[[7-fluoro-4-[4-(5-methoxy-2-pyridinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118864877
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(4-methylpyrimidin-2-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86697316
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86697229
methyl 2-[6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123736610
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
2-[6-[[7-fluoro-4-[4-(2-methoxypyrimidin-4-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123332000
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfinyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118901334
methyl 2-[6-[[7-fluoro-4-[4-[2-(methanesulfonamido)ethyl]-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123740130
2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86697399
2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123274703
4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 158253642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)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-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697338) is methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)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-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)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-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(-c6cn(C)cn6)cc5C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is SVMJAMXHISTAQK-LYZGTLIUSA-N. The full InChI is InChI=1S/C32H31FN2O4/c1-18-11-20(27-15-35(3)17-34-27)12-19(2)31(18)24-7-9-26(33)32-25(24)8-10-28(32)39-22-5-6-23-21(13-30(36)37-4)16-38-29(23)14-22/h5-7,9,11-12,14-15,17,21,28H,8,10,13,16H2,1-4H3/t21-,28-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 526.61 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(1-methylimidazol-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).