methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate

C31H27NO5 — CID 11569480

IUPACmethyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate
SMILESCOC(=O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIInChI=1S/C31H27NO5/c1-35-30(33)21-32-15-14-25-20-28(12-13-29(25)32)37-17-5-16-36-27-11-10-23-18-26(9-8-24(23)19-27)31(34)22-6-3-2-4-7-22/h2-4,6-15,18-20H,5,16-17,21H2,1H3
InChIKeyQNQSNNBZZYOJRY-UHFFFAOYSA-N
MW493.56 g/mol
LogP6.05
Rot. Bonds10

About methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate

methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate (PubChem CID 11569480) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate
PubChem CID11569480
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Namemethyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate
SMILESCOC(=O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIInChI=1S/C31H27NO5/c1-35-30(33)21-32-15-14-25-20-28(12-13-29(25)32)37-17-5-16-36-27-11-10-23-18-26(9-8-24(23)19-27)31(34)22-6-3-2-4-7-22/h2-4,6-15,18-20H,5,16-17,21H2,1H3
InChIKeyQNQSNNBZZYOJRY-UHFFFAOYSA-N
XLogP6.05
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
methyl 2-[5-[3-[4-(4-fluorobenzoyl)-2-propylphenoxy]propoxy]indol-1-yl]acetate
CID 11540636
methyl 2-(5-hydroxyindol-1-yl)acetate
CID 20770839
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
methyl 2-(5-formylindol-1-yl)acetate
CID 102910523
5-methoxy-1-(3-phenoxypropyl)indole
CID 110831444
ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
CID 80649255
2-(5-methoxyindol-1-yl)-N-pyridin-2-ylacetamide
CID 29137208
2-(5-phenylmethoxyindol-1-yl)-N-propan-2-ylacetamide
CID 39314820
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
2-(5-chloroindol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 63878855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate (CID 11569480) is methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate is COC(=O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21.
What is the InChIKey of methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate?
The InChIKey is QNQSNNBZZYOJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO5/c1-35-30(33)21-32-15-14-25-20-28(12-13-29(25)32)37-17-5-16-36-27-11-10-23-18-26(9-8-24(23)19-27)31(34)22-6-3-2-4-7-22/h2-4,6-15,18-20H,5,16-17,21H2,1H3.
What are the key properties of methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate?
methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate has a molecular weight of 493.56 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(6-benzoylnaphthalen-2-yl)oxypropoxy]indol-1-yl]acetate is sourced from PubChem (CID 11569480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).