2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid

C29H28N2O5 — CID 11620018

IUPAC2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C29H28N2O5/c1-2-8-22-26(14-13-23-28(30-36-29(22)23)20-9-4-3-5-10-20)35-18-7-17-34-25-12-6-11-24-21(25)15-16-31(24)19-27(32)33/h3-6,9-16H,2,7-8,17-19H2,1H3,(H,32,33)
InChIKeyGRIXWELRVVWUAG-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.33
Rot. Bonds11

About 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid

2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11620018) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
PubChem CID11620018
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C29H28N2O5/c1-2-8-22-26(14-13-23-28(30-36-29(22)23)20-9-4-3-5-10-20)35-18-7-17-34-25-12-6-11-24-21(25)15-16-31(24)19-27(32)33/h3-6,9-16H,2,7-8,17-19H2,1H3,(H,32,33)
InChIKeyGRIXWELRVVWUAG-UHFFFAOYSA-N
XLogP6.33
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid (CID 11620018) is 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid is CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12.
What is the InChIKey of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is GRIXWELRVVWUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-2-8-22-26(14-13-23-28(30-36-29(22)23)20-9-4-3-5-10-20)35-18-7-17-34-25-12-6-11-24-21(25)15-16-31(24)19-27(32)33/h3-6,9-16H,2,7-8,17-19H2,1H3,(H,32,33).
What are the key properties of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 484.55 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11620018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).