2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid

C30H27F3N2O6S — CID 11678805

About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid (PubChem CID 11678805) has the molecular formula C30H27F3N2O6S and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
• PubChem CID: 11678805
• Molecular Formula: C30H27F3N2O6S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.15
• IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccccc3C(F)(F)F)c3ccc(OC)cc23)C(=O)O)cc1
• InChI: InChI=1S/C30H27F3N2O6S/c1-3-4-15-41-22-9-12-24(13-10-22)42(38,39)34-27(29(36)37)16-21-19-35(28-14-11-23(40-2)17-25(21)28)18-20-7-5-6-8-26(20)30(31,32)33/h5-14,17,19,27,34H,15-16,18H2,1-2H3,(H,36,37)
• InChIKey: JBWSOOKDPNOCEX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	5.09
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-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?

The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid (CID 11678805) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid.

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

The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3ccccc3C(F)(F)F)c3ccc(OC)cc23)C(=O)O)cc1.

What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?

The InChIKey is JBWSOOKDPNOCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O6S/c1-3-4-15-41-22-9-12-24(13-10-22)42(38,39)34-27(29(36)37)16-21-19-35(28-14-11-23(40-2)17-25(21)28)18-20-7-5-6-8-26(20)30(31,32)33/h5-14,17,19,27,34H,15-16,18H2,1-2H3,(H,36,37).

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid has a molecular weight of 600.62 g/mol, XLogP of 5.09, 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-[5-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 11678805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).