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

C31H33FN2O5S — CID 77385599

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

2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 77385599) has the molecular formula C31H33FN2O5S and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 77385599
• Molecular Formula: C31H33FN2O5S
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.21
• IUPAC Name: 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1c(CNc2ccc3c(c2)OCC3CC(=O)O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12
• InChI: InChI=1S/C31H33FN2O5S/c1-19-21(17-33-24-9-10-26-22(14-30(35)36)18-39-29(26)16-24)6-4-7-25(19)31-20(2)34(12-5-13-40(3,37)38)28-11-8-23(32)15-27(28)31/h4,6-11,15-16,22,33H,5,12-14,17-18H2,1-3H3,(H,35,36)
• InChIKey: JNYKHAXZYRINMK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 77385599) is 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1c(CNc2ccc3c(c2)OCC3CC(=O)O)cccc1-c1c(C)n(CCCS(C)(=O)=O)c2ccc(F)cc12.

What is the InChIKey of 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is JNYKHAXZYRINMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O5S/c1-19-21(17-33-24-9-10-26-22(14-30(35)36)18-39-29(26)16-24)6-4-7-25(19)31-20(2)34(12-5-13-40(3,37)38)28-11-8-23(32)15-27(28)31/h4,6-11,15-16,22,33H,5,12-14,17-18H2,1-3H3,(H,35,36).

What are the key properties of 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 564.68 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[5-fluoro-2-methyl-1-(3-methylsulfonylpropyl)indol-3-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 77385599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).