2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid

C27H27NO4 — CID 18351777

IUPAC2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid
SMILESO=C(O)COc1cccc2c1ccn2CCOCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO4/c29-27(30)20-32-26-13-7-12-25-24(26)14-16-28(25)17-19-31-18-15-23(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-14,16,23H,15,17-20H2,(H,29,30)
InChIKeyJPGGPFRRSIPNOZ-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.34
Rot. Bonds11

About 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid

2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid (PubChem CID 18351777) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid
PubChem CID18351777
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid
SMILESO=C(O)COc1cccc2c1ccn2CCOCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO4/c29-27(30)20-32-26-13-7-12-25-24(26)14-16-28(25)17-19-31-18-15-23(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-14,16,23H,15,17-20H2,(H,29,30)
InChIKeyJPGGPFRRSIPNOZ-UHFFFAOYSA-N
XLogP5.34
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid (CID 18351777) is 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid is O=C(O)COc1cccc2c1ccn2CCOCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid?
The InChIKey is JPGGPFRRSIPNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c29-27(30)20-32-26-13-7-12-25-24(26)14-16-28(25)17-19-31-18-15-23(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-14,16,23H,15,17-20H2,(H,29,30).
What are the key properties of 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid?
2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid has a molecular weight of 429.52 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 18351777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).