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

C31H29F3N2O7S — CID 44592768

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid (PubChem CID 44592768) has the molecular formula C31H29F3N2O7S and a molecular weight of 630.64 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
• PubChem CID: 44592768
• Molecular Formula: C31H29F3N2O7S
• Molecular Weight: 630.64 g/mol
• Exact Mass: 630.16
• IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
• SMILES: CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc(OC(F)(F)F)cc3)c3ccc(OC)cc23)C(=O)O)cc1
• InChI: InChI=1S/C31H29F3N2O7S/c1-4-5-16-42-22-10-13-25(14-11-22)44(39,40)35-28(30(37)38)18-26-20(2)36(29-15-12-24(41-3)17-27(26)29)19-21-6-8-23(9-7-21)43-31(32,33)34/h6-15,17,28,35H,16,18-19H2,1-3H3,(H,37,38)
• InChIKey: MPXXKNZEBNNEBF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?

The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid (CID 44592768) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid.

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

The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(Cc3ccc(OC(F)(F)F)cc3)c3ccc(OC)cc23)C(=O)O)cc1.

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

The InChIKey is MPXXKNZEBNNEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O7S/c1-4-5-16-42-22-10-13-25(14-11-22)44(39,40)35-28(30(37)38)18-26-20(2)36(29-15-12-24(41-3)17-27(26)29)19-21-6-8-23(9-7-21)43-31(32,33)34/h6-15,17,28,35H,16,18-19H2,1-3H3,(H,37,38).

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid has a molecular weight of 630.64 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 44592768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).