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

C28H26N2O6S — CID 11533683

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1
InChIInChI=1S/C28H26N2O6S/c1-2-3-15-35-22-9-12-24(13-10-22)37(33,34)30-27(28(31)32)16-21-18-29-26-14-11-23(17-25(21)26)36-19-20-7-5-4-6-8-20/h4-14,17-18,27,29-30H,15-16,19H2,1H3,(H,31,32)
InChIKeyOPSGGAROSGLASJ-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.12
Rot. Bonds11

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid (PubChem CID 11533683) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
PubChem CID11533683
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1
InChIInChI=1S/C28H26N2O6S/c1-2-3-15-35-22-9-12-24(13-10-22)37(33,34)30-27(28(31)32)16-21-18-29-26-14-11-23(17-25(21)26)36-19-20-7-5-4-6-8-20/h4-14,17-18,27,29-30H,15-16,19H2,1H3,(H,31,32)
InChIKeyOPSGGAROSGLASJ-UHFFFAOYSA-N
XLogP4.12
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.12
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-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid (CID 11533683) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is OPSGGAROSGLASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-2-3-15-35-22-9-12-24(13-10-22)37(33,34)30-27(28(31)32)16-21-18-29-26-14-11-23(17-25(21)26)36-19-20-7-5-4-6-8-20/h4-14,17-18,27,29-30H,15-16,19H2,1H3,(H,31,32).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 518.59 g/mol, XLogP of 4.12, 11 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-phenylmethoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11533683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).