2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid

C30H25NO5 — CID 11294565

IUPAC2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIInChI=1S/C30H25NO5/c32-29(33)20-31-14-13-24-19-27(11-12-28(24)31)36-16-4-15-35-26-10-9-22-17-25(8-7-23(22)18-26)30(34)21-5-2-1-3-6-21/h1-3,5-14,17-19H,4,15-16,20H2,(H,32,33)
InChIKeyYLXUCIABXCKZJS-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.96
Rot. Bonds10

About 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid

2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid (PubChem CID 11294565) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid
PubChem CID11294565
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIInChI=1S/C30H25NO5/c32-29(33)20-31-14-13-24-19-27(11-12-28(24)31)36-16-4-15-35-26-10-9-22-17-25(8-7-23(22)18-26)30(34)21-5-2-1-3-6-21/h1-3,5-14,17-19H,4,15-16,20H2,(H,32,33)
InChIKeyYLXUCIABXCKZJS-UHFFFAOYSA-N
XLogP5.96
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Jwh 081
CID 10547208
NM-2201
CID 91864534
Methanone, (2-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 11268746
2-[(1-{3-[(6-Benzoyl-1-propyl-2-naphthyl)oxy]propyl}-1H-indol-4-YL)oxy]-2-methylpropanoic acid
CID 16090858
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
Jwh-166
CID 11372171
1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
[(1-{3-[(6-Benzoyl-1-Propyl-2-Naphthyl)oxy]propyl}-1h-Indol-5-Yl)oxy]acetic Acid
CID 16090857
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
2-[(1S)-5-{3-[(1-methyl-4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776391
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid (CID 11294565) is 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21.
What is the InChIKey of 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid?
The InChIKey is YLXUCIABXCKZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO5/c32-29(33)20-31-14-13-24-19-27(11-12-28(24)31)36-16-4-15-35-26-10-9-22-17-25(8-7-23(22)18-26)30(34)21-5-2-1-3-6-21/h1-3,5-14,17-19H,4,15-16,20H2,(H,32,33).
What are the key properties of 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid?
2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid has a molecular weight of 479.53 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11294565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).