1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione

C25H29N3O4 — CID 141451332

IUPAC1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione
SMILESCCN1CCN(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)C(=O)C1=O
InChIInChI=1S/C25H29N3O4/c1-3-26-14-15-27(25(32)24(26)31)12-4-5-13-28-22-11-10-20(30)16-21(22)17(2)23(28)18-6-8-19(29)9-7-18/h6-11,16,29-30H,3-5,12-15H2,1-2H3
InChIKeyCKLWXJXUCLBMKV-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.50
Rot. Bonds7

About 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione

1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione (PubChem CID 141451332) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione
PubChem CID141451332
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione
SMILESCCN1CCN(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)C(=O)C1=O
InChIInChI=1S/C25H29N3O4/c1-3-26-14-15-27(25(32)24(26)31)12-4-5-13-28-22-11-10-20(30)16-21(22)17(2)23(28)18-6-8-19(29)9-7-18/h6-11,16,29-30H,3-5,12-15H2,1-2H3
InChIKeyCKLWXJXUCLBMKV-UHFFFAOYSA-N
XLogP3.50
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethylpiperazin-1-yl)butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 141453727
2-(4-hydroxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indol-5-ol
CID 15925647
2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol
CID 15925649
2-(4-hydroxyphenyl)-3-methyl-1-propylindol-5-ol
CID 13408392
2,3-dihydroisoindol-1-one;2-(4-hydroxyphenyl)-3-methyl-1-pentylindol-5-ol
CID 23041892
4-[(2-acetamidoethylamino)methyl]-N-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]benzamide
CID 44581637
1-ethyl-5-hydroxy-3-methylindole-2-carboxylic acid
CID 105473665
2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
CID 14873552
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indole
CID 15925637
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(12-piperidin-1-yldodecyl)indole
CID 54515191
1-[(3,5-diiodo-4-methoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
CID 112758557
3-methyl-2-(4-phenylselanylphenyl)-1-[6-(propan-2-ylamino)hexyl]indol-5-ol
CID 18984812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione (CID 141451332) is 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione is CCN1CCN(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione?
The InChIKey is CKLWXJXUCLBMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-26-14-15-27(25(32)24(26)31)12-4-5-13-28-22-11-10-20(30)16-21(22)17(2)23(28)18-6-8-19(29)9-7-18/h6-11,16,29-30H,3-5,12-15H2,1-2H3.
What are the key properties of 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione?
1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione has a molecular weight of 435.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]piperazine-2,3-dione is sourced from PubChem (CID 141451332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).