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

C22H22N2O5S — CID 11676244

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)
InChIKeySFVPXERGVLDWIS-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.85
Rot. Bonds8

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 11676244) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
PubChem CID11676244
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)
InChIKeySFVPXERGVLDWIS-UHFFFAOYSA-N
XLogP2.85
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(5-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid (CID 11676244) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is SFVPXERGVLDWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 426.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11676244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).