methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C32H35FN2O5S — CID 70824870

IUPACmethyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(NCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21
InChIInChI=1S/C32H35FN2O5S/c1-20-22(18-34-25-10-11-27-23(15-31(36)39-3)19-40-30(27)17-25)7-5-8-26(20)32-21(2)35(13-6-14-41(4,37)38)29-12-9-24(33)16-28(29)32/h5,7-12,16-17,23,34H,6,13-15,18-19H2,1-4H3/t23-/m1/s1
InChIKeyPEHLEYVOGDTQCN-HSZRJFAPSA-N
MW578.71 g/mol
LogP6.15
Rot. Bonds10

About methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 70824870) has the molecular formula C32H35FN2O5S and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID70824870
Molecular FormulaC32H35FN2O5S
Molecular Weight578.71 g/mol
Exact Mass578.23
IUPAC Namemethyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(NCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21
InChIInChI=1S/C32H35FN2O5S/c1-20-22(18-34-25-10-11-27-23(15-31(36)39-3)19-40-30(27)17-25)7-5-8-26(20)32-21(2)35(13-6-14-41(4,37)38)29-12-9-24(33)16-28(29)32/h5,7-12,16-17,23,34H,6,13-15,18-19H2,1-4H3/t23-/m1/s1
InChIKeyPEHLEYVOGDTQCN-HSZRJFAPSA-N
XLogP6.15
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

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CID 77929540
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CID 88588519
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CID 91573773
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CID 144105070
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CID 160643635
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CID 173111134
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CID 173111274

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 70824870) is methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(NCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is PEHLEYVOGDTQCN-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H35FN2O5S/c1-20-22(18-34-25-10-11-27-23(15-31(36)39-3)19-40-30(27)17-25)7-5-8-26(20)32-21(2)35(13-6-14-41(4,37)38)29-12-9-24(33)16-28(29)32/h5,7-12,16-17,23,34H,6,13-15,18-19H2,1-4H3/t23-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 578.71 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 70824870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).