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

C29H28FNO5 — CID 86697287

IUPACmethyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)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(-c5ccccc5C(=O)N(C)C)ccc(F)c43)ccc21
InChIInChI=1S/C29H28FNO5/c1-31(2)29(33)23-7-5-4-6-20(23)21-10-12-24(30)28-22(21)11-13-25(28)36-18-8-9-19-17(14-27(32)34-3)16-35-26(19)15-18/h4-10,12,15,17,25H,11,13-14,16H2,1-3H3/t17-,25-/m1/s1
InChIKeyVUITXCXEQDDWSB-CRICUBBOSA-N
MW489.54 g/mol
LogP5.30
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)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-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86697287) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)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-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86697287
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)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(-c5ccccc5C(=O)N(C)C)ccc(F)c43)ccc21
InChIInChI=1S/C29H28FNO5/c1-31(2)29(33)23-7-5-4-6-20(23)21-10-12-24(30)28-22(21)11-13-25(28)36-18-8-9-19-17(14-27(32)34-3)16-35-26(19)15-18/h4-10,12,15,17,25H,11,13-14,16H2,1-3H3/t17-,25-/m1/s1
InChIKeyVUITXCXEQDDWSB-CRICUBBOSA-N
XLogP5.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)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-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86697287) is methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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-(dimethylcarbamoyl)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(-c5ccccc5C(=O)N(C)C)ccc(F)c43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is VUITXCXEQDDWSB-CRICUBBOSA-N. The full InChI is InChI=1S/C29H28FNO5/c1-31(2)29(33)23-7-5-4-6-20(23)21-10-12-24(30)28-22(21)11-13-25(28)36-18-8-9-19-17(14-27(32)34-3)16-35-26(19)15-18/h4-10,12,15,17,25H,11,13-14,16H2,1-3H3/t17-,25-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)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-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 489.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-[2-(dimethylcarbamoyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86697287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).