2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid

C24H26N2O6S — CID 44592730

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(C)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C24H26N2O6S/c1-5-6-13-32-17-7-10-19(11-8-17)33(29,30)25-22(24(27)28)15-20-16(2)26(3)23-12-9-18(31-4)14-21(20)23/h7-12,14,22,25H,13,15H2,1-4H3,(H,27,28)
InChIKeyYRFZCPGAWONMLD-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.87
Rot. Bonds9

About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid (PubChem CID 44592730) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid
PubChem CID44592730
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(C)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C24H26N2O6S/c1-5-6-13-32-17-7-10-19(11-8-17)33(29,30)25-22(24(27)28)15-20-16(2)26(3)23-12-9-18(31-4)14-21(20)23/h7-12,14,22,25H,13,15H2,1-4H3,(H,27,28)
InChIKeyYRFZCPGAWONMLD-UHFFFAOYSA-N
XLogP2.87
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid (CID 44592730) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c(C)n(C)c3ccc(OC)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid?
The InChIKey is YRFZCPGAWONMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-5-6-13-32-17-7-10-19(11-8-17)33(29,30)25-22(24(27)28)15-20-16(2)26(3)23-12-9-18(31-4)14-21(20)23/h7-12,14,22,25H,13,15H2,1-4H3,(H,27,28).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1,2-dimethylindol-3-yl)propanoic acid has a molecular weight of 470.55 g/mol, XLogP of 2.87, 9 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-dimethylindol-3-yl)propanoic acid is sourced from PubChem (CID 44592730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).