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

C31H35NO6S — CID 77385559

About 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

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 (PubChem CID 77385559) has the molecular formula C31H35NO6S and a molecular weight of 549.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 77385559
• Molecular Formula: C31H35NO6S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.22
• IUPAC Name: 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
• SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1CCC2Nc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C31H35NO6S/c1-19-14-23(37-12-5-13-39(3,35)36)15-20(2)31(19)27-7-4-6-26-25(27)10-11-28(26)32-22-8-9-24-21(16-30(33)34)18-38-29(24)17-22/h4,6-9,14-15,17,21,28,32H,5,10-13,16,18H2,1-3H3,(H,33,34)
• InChIKey: JFXZCIQXHNKZBD-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1CCC2Nc1ccc2c(c1)OCC2CC(=O)O.

What is the InChIKey of 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?

The InChIKey is JFXZCIQXHNKZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO6S/c1-19-14-23(37-12-5-13-39(3,35)36)15-20(2)31(19)27-7-4-6-26-25(27)10-11-28(26)32-22-8-9-24-21(16-30(33)34)18-38-29(24)17-22/h4,6-9,14-15,17,21,28,32H,5,10-13,16,18H2,1-3H3,(H,33,34).

What are the key properties of 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?

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 has a molecular weight of 549.69 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 77385559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).