3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid

C29H25FN2O7S — CID 68812957

About 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid

3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid (PubChem CID 68812957) has the molecular formula C29H25FN2O7S and a molecular weight of 564.59 g/mol. Its IUPAC name is 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid
• PubChem CID: 68812957
• Molecular Formula: C29H25FN2O7S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.14
• IUPAC Name: 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(F)c3)c3ccc(C(=O)O)cc23)C(=O)O)cc1
• InChI: InChI=1S/C29H25FN2O7S/c1-2-3-13-39-23-8-10-24(11-9-23)40(37,38)31-26(29(35)36)16-21-18-32(17-19-5-4-6-22(30)14-19)27-12-7-20(28(33)34)15-25(21)27/h4-12,14-15,18,26,31H,13,16-17H2,1H3,(H,33,34)(H,35,36)
• InChIKey: UVGDPMNGAIYEJW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 134.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid?

The IUPAC name of 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid (CID 68812957) is 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid.

What is the SMILES notation for 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid?

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

What is the InChIKey of 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid?

The InChIKey is UVGDPMNGAIYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O7S/c1-2-3-13-39-23-8-10-24(11-9-23)40(37,38)31-26(29(35)36)16-21-18-32(17-19-5-4-6-22(30)14-19)27-12-7-20(28(33)34)15-25(21)27/h4-12,14-15,18,26,31H,13,16-17H2,1H3,(H,33,34)(H,35,36).

What are the key properties of 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid?

3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid has a molecular weight of 564.59 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-but-2-ynoxyphenyl)sulfonylamino]-2-carboxyethyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 68812957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).