methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C34H36F3NO7S — CID 123284080

IUPACmethyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)C3CCc4c(-c5c(C)cc(OCCCS(C)(=O)=O)cc5C)cccc43)ccc21
InChIInChI=1S/C34H36F3NO7S/c1-20-15-24(44-13-6-14-46(4,41)42)16-21(2)32(20)28-8-5-7-27-26(28)11-12-29(27)38(33(40)34(35,36)37)23-9-10-25-22(17-31(39)43-3)19-45-30(25)18-23/h5,7-10,15-16,18,22,29H,6,11-14,17,19H2,1-4H3/t22-,29?/m1/s1
InChIKeyLZFQSZVPUBEHOG-DMDVIOLWSA-N
MW659.72 g/mol
LogP6.41
Rot. Bonds10

About methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123284080) has the molecular formula C34H36F3NO7S and a molecular weight of 659.72 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID123284080
Molecular FormulaC34H36F3NO7S
Molecular Weight659.72 g/mol
Exact Mass659.22
IUPAC Namemethyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)C3CCc4c(-c5c(C)cc(OCCCS(C)(=O)=O)cc5C)cccc43)ccc21
InChIInChI=1S/C34H36F3NO7S/c1-20-15-24(44-13-6-14-46(4,41)42)16-21(2)32(20)28-8-5-7-27-26(28)11-12-29(27)38(33(40)34(35,36)37)23-9-10-25-22(17-31(39)43-3)19-45-30(25)18-23/h5,7-10,15-16,18,22,29H,6,11-14,17,19H2,1-4H3/t22-,29?/m1/s1
InChIKeyLZFQSZVPUBEHOG-DMDVIOLWSA-N
XLogP6.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77385559
2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 123213626
methyl 2-[(3S)-6-[[4-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667701
methyl 2-[6-[[7-fluoro-4-[2-methyl-3-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123517810
methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667626
methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
CID 129107138
methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67814005
methyl 2-[6-[[4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77360224
methyl 2-[(3S)-6-[[7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667630
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86270641
methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123284080) is methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)C3CCc4c(-c5c(C)cc(OCCCS(C)(=O)=O)cc5C)cccc43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is LZFQSZVPUBEHOG-DMDVIOLWSA-N. The full InChI is InChI=1S/C34H36F3NO7S/c1-20-15-24(44-13-6-14-46(4,41)42)16-21(2)32(20)28-8-5-7-27-26(28)11-12-29(27)38(33(40)34(35,36)37)23-9-10-25-22(17-31(39)43-3)19-45-30(25)18-23/h5,7-10,15-16,18,22,29H,6,11-14,17,19H2,1-4H3/t22-,29?/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 659.72 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123284080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).