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

C32H35FN2O5S — CID 91573773

IUPAC[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1COc2cc(NCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21
InChIInChI=1S/C32H35FN2O5S/c1-5-31(36)40-30-19-39-29-17-24(11-12-26(29)30)34-18-22-8-6-9-25(20(22)2)32-21(3)35(14-7-15-41(4,37)38)28-13-10-23(33)16-27(28)32/h6,8-13,16-17,30,34H,5,7,14-15,18-19H2,1-4H3/t30-/m1/s1
InChIKeyUJCZRLHKUGEYSN-SSEXGKCCSA-N
MW578.71 g/mol
LogP6.50
Rot. Bonds10

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

[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate (PubChem CID 91573773) has the molecular formula C32H35FN2O5S and a molecular weight of 578.71 g/mol. Its IUPAC name is [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate.

Molecular Properties

Compound Name[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
PubChem CID91573773
Molecular FormulaC32H35FN2O5S
Molecular Weight578.71 g/mol
Exact Mass578.23
IUPAC Name[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1COc2cc(NCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21
InChIInChI=1S/C32H35FN2O5S/c1-5-31(36)40-30-19-39-29-17-24(11-12-26(29)30)34-18-22-8-6-9-25(20(22)2)32-21(3)35(14-7-15-41(4,37)38)28-13-10-23(33)16-27(28)32/h6,8-13,16-17,30,34H,5,7,14-15,18-19H2,1-4H3/t30-/m1/s1
InChIKeyUJCZRLHKUGEYSN-SSEXGKCCSA-N
XLogP6.50
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 ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The IUPAC name of [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate (CID 91573773) is [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate.
What is the SMILES notation for [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The canonical SMILES for [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate is CCC(=O)O[C@@H]1COc2cc(NCc3cccc(-c4c(C)n(CCCS(C)(=O)=O)c5ccc(F)cc45)c3C)ccc21.
What is the InChIKey of [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
The InChIKey is UJCZRLHKUGEYSN-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35FN2O5S/c1-5-31(36)40-30-19-39-29-17-24(11-12-26(29)30)34-18-22-8-6-9-25(20(22)2)32-21(3)35(14-7-15-41(4,37)38)28-13-10-23(33)16-27(28)32/h6,8-13,16-17,30,34H,5,7,14-15,18-19H2,1-4H3/t30-/m1/s1.
What are the key properties of [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate?
[(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate has a molecular weight of 578.71 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate is sourced from PubChem (CID 91573773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).