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

C29H27FN2O6S — CID 11512318

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(F)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=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)
InChIKeyIAZLXBYJWZNQKM-UHFFFAOYSA-N
MW550.61 g/mol
LogP4.21
Rot. Bonds11

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 Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid
PubChem CID11512318
Molecular FormulaC29H27FN2O6S
Molecular Weight550.61 g/mol
Exact Mass550.16
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-5-methoxyindol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(Cc3cccc(F)c3)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=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)
InChIKeyIAZLXBYJWZNQKM-UHFFFAOYSA-N
XLogP4.21
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).