2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid

C28H23NO4 — CID 122688755

IUPAC2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(OC3CCOCC3)cc2)c1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C28H23NO4/c30-28(31)25-3-1-2-20(27(25)22-8-11-26-21(18-22)12-15-29-26)7-4-19-5-9-23(10-6-19)33-24-13-16-32-17-14-24/h1-3,5-6,8-12,15,18,24,29H,13-14,16-17H2,(H,30,31)
InChIKeyGPTBPINLHZOQQL-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.49
Rot. Bonds4

About 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid

2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid (PubChem CID 122688755) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
PubChem CID122688755
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccc(OC3CCOCC3)cc2)c1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C28H23NO4/c30-28(31)25-3-1-2-20(27(25)22-8-11-26-21(18-22)12-15-29-26)7-4-19-5-9-23(10-6-19)33-24-13-16-32-17-14-24/h1-3,5-6,8-12,15,18,24,29H,13-14,16-17H2,(H,30,31)
InChIKeyGPTBPINLHZOQQL-UHFFFAOYSA-N
XLogP5.49
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid (CID 122688755) is 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid is O=C(O)c1cccc(C#Cc2ccc(OC3CCOCC3)cc2)c1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid?
The InChIKey is GPTBPINLHZOQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4/c30-28(31)25-3-1-2-20(27(25)22-8-11-26-21(18-22)12-15-29-26)7-4-19-5-9-23(10-6-19)33-24-13-16-32-17-14-24/h1-3,5-6,8-12,15,18,24,29H,13-14,16-17H2,(H,30,31).
What are the key properties of 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid?
2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 122688755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).