[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate

C31H37NO5 — CID 162829289

IUPAC[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate
SMILESCOc1cc(CC2CC#CC(CCCc3c[nH]c4ccccc34)CCC(O)CC2OC(C)=O)ccc1O
InChIInChI=1S/C31H37NO5/c1-21(33)37-30-19-26(34)15-13-22(8-6-10-25-20-32-28-12-4-3-11-27(25)28)7-5-9-24(30)17-23-14-16-29(35)31(18-23)36-2/h3-4,11-12,14,16,18,20,22,24,26,30,32,34-35H,6,8-10,13,15,17,19H2,1-2H3
InChIKeyZHAUMMLOURMKNH-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.55
Rot. Bonds8

About [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate

[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate (PubChem CID 162829289) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate.

Molecular Properties

Compound Name[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate
PubChem CID162829289
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate
SMILESCOc1cc(CC2CC#CC(CCCc3c[nH]c4ccccc34)CCC(O)CC2OC(C)=O)ccc1O
InChIInChI=1S/C31H37NO5/c1-21(33)37-30-19-26(34)15-13-22(8-6-10-25-20-32-28-12-4-3-11-27(25)28)7-5-9-24(30)17-23-14-16-29(35)31(18-23)36-2/h3-4,11-12,14,16,18,20,22,24,26,30,32,34-35H,6,8-10,13,15,17,19H2,1-2H3
InChIKeyZHAUMMLOURMKNH-UHFFFAOYSA-N
XLogP5.55
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate
CID 162832272
[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate
CID 163060772
[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate
CID 162837815
S-[4-(1H-indol-3-yl)butyl] ethanethioate
CID 125470849
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 55659713
2-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 17433243
methyl 5-[[4-(1H-indol-3-yl)butanoylamino]methyl]-2-methoxybenzoate
CID 51156523
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 24717172
[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]phenyl]cyclohexyl] acetate
CID 162747260
methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5S)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate
CID 95369597
methyl (2R)-3-(1H-indol-3-yl)-2-[[(3S,5R)-1,3,4,5-tetraacetyloxycyclohexanecarbonyl]amino]propanoate
CID 95369596
N-[(1S)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-3-(1H-indol-3-yl)propanamide
CID 125430344

Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate?
The IUPAC name of [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate (CID 162829289) is [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate.
What is the SMILES notation for [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate?
The canonical SMILES for [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate is COc1cc(CC2CC#CC(CCCc3c[nH]c4ccccc34)CCC(O)CC2OC(C)=O)ccc1O.
What is the InChIKey of [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate?
The InChIKey is ZHAUMMLOURMKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-21(33)37-30-19-26(34)15-13-22(8-6-10-25-20-32-28-12-4-3-11-27(25)28)7-5-9-24(30)17-23-14-16-29(35)31(18-23)36-2/h3-4,11-12,14,16,18,20,22,24,26,30,32,34-35H,6,8-10,13,15,17,19H2,1-2H3.
What are the key properties of [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate?
[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate has a molecular weight of 503.64 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate is sourced from PubChem (CID 162829289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).