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

C30H33NO7S — CID 123213626

About 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

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 (PubChem CID 123213626) has the molecular formula C30H33NO7S and a molecular weight of 551.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123213626
• Molecular Formula: C30H33NO7S
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.20
• IUPAC Name: 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
• SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1CCC2Oc1cc2c(cn1)C(CC(=O)O)CO2
• InChI: InChI=1S/C30H33NO7S/c1-18-12-21(36-10-5-11-39(3,34)35)13-19(2)30(18)24-7-4-6-23-22(24)8-9-26(23)38-28-15-27-25(16-31-28)20(17-37-27)14-29(32)33/h4,6-7,12-13,15-16,20,26H,5,8-11,14,17H2,1-3H3,(H,32,33)
• InChIKey: STAVGQKBXVDUSG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]oxy]-2,3-dihydrofuro[3,2-c]pyridin-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]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 123213626) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1CCC2Oc1cc2c(cn1)C(CC(=O)O)CO2.

What is the InChIKey of 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?

The InChIKey is STAVGQKBXVDUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO7S/c1-18-12-21(36-10-5-11-39(3,34)35)13-19(2)30(18)24-7-4-6-23-22(24)8-9-26(23)38-28-15-27-25(16-31-28)20(17-37-27)14-29(32)33/h4,6-7,12-13,15-16,20,26H,5,8-11,14,17H2,1-3H3,(H,32,33).

What are the key properties of 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?

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 has a molecular weight of 551.66 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 123213626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).