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

C22H22N2O6S — CID 11510523

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C22H22N2O6S/c1-3-4-11-30-16-5-8-18(9-6-16)31(27,28)24-21(22(25)26)12-15-14-23-20-10-7-17(29-2)13-19(15)20/h5-10,13-14,21,23-24H,11-12H2,1-2H3,(H,25,26)
InChIKeyQBMRYLHKTSDMJW-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.55
Rot. Bonds9

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid (PubChem CID 11510523) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid
PubChem CID11510523
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C22H22N2O6S/c1-3-4-11-30-16-5-8-18(9-6-16)31(27,28)24-21(22(25)26)12-15-14-23-20-10-7-17(29-2)13-19(15)20/h5-10,13-14,21,23-24H,11-12H2,1-2H3,(H,25,26)
InChIKeyQBMRYLHKTSDMJW-UHFFFAOYSA-N
XLogP2.55
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid (CID 11510523) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is QBMRYLHKTSDMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-4-11-30-16-5-8-18(9-6-16)31(27,28)24-21(22(25)26)12-15-14-23-20-10-7-17(29-2)13-19(15)20/h5-10,13-14,21,23-24H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 442.49 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11510523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).