2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid

C29H27FN2O6S — CID 11512318

About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid (PubChem CID 11512318) has the molecular formula C29H27FN2O6S and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid
• PubChem CID: 11512318
• Molecular Formula: C29H27FN2O6S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(F)c3)c3ccc(OC)cc23)C(=O)O)cc1
• InChI: InChI=1S/C29H27FN2O6S/c1-3-4-14-38-23-8-11-25(12-9-23)39(35,36)31-27(29(33)34)16-21-19-32(18-20-6-5-7-22(30)15-20)28-13-10-24(37-2)17-26(21)28/h5-13,15,17,19,27,31H,14,16,18H2,1-2H3,(H,33,34)
• InChIKey: IAZLXBYJWZNQKM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid?

The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid (CID 11512318) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid.

What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid?

The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(F)c3)c3ccc(OC)cc23)C(=O)O)cc1.

What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid?

The InChIKey is IAZLXBYJWZNQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O6S/c1-3-4-14-38-23-8-11-25(12-9-23)39(35,36)31-27(29(33)34)16-21-19-32(18-20-6-5-7-22(30)15-20)28-13-10-24(37-2)17-26(21)28/h5-13,15,17,19,27,31H,14,16,18H2,1-2H3,(H,33,34).

What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid?

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid has a molecular weight of 550.61 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 11512318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).