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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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).