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

C26H30N2O6S — CID 11627426

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(CC(C)C)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C26H30N2O6S/c1-5-6-13-34-20-7-10-22(11-8-20)35(31,32)27-24(26(29)30)14-19-17-28(16-18(2)3)25-12-9-21(33-4)15-23(19)25/h7-12,15,17-18,24,27H,13-14,16H2,1-4H3,(H,29,30)
InChIKeyFFAABIRLPNWOLW-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.68
Rot. Bonds11

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

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid (PubChem CID 11627426) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid
PubChem CID11627426
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(CC(C)C)c3ccc(OC)cc23)C(=O)O)cc1
InChIInChI=1S/C26H30N2O6S/c1-5-6-13-34-20-7-10-22(11-8-20)35(31,32)27-24(26(29)30)14-19-17-28(16-18(2)3)25-12-9-21(33-4)15-23(19)25/h7-12,15,17-18,24,27H,13-14,16H2,1-4H3,(H,29,30)
InChIKeyFFAABIRLPNWOLW-UHFFFAOYSA-N
XLogP3.68
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.68
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-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid (CID 11627426) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(Cc2cn(CC(C)C)c3ccc(OC)cc23)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid?
The InChIKey is FFAABIRLPNWOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-5-6-13-34-20-7-10-22(11-8-20)35(31,32)27-24(26(29)30)14-19-17-28(16-18(2)3)25-12-9-21(33-4)15-23(19)25/h7-12,15,17-18,24,27H,13-14,16H2,1-4H3,(H,29,30).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid has a molecular weight of 498.60 g/mol, XLogP of 3.68, 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-[5-methoxy-1-(2-methylpropyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 11627426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).