(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione

C25H27N3O3 — CID 70685909

IUPAC(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILESCC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C25H27N3O3/c1-15(2)7-12-21-19(18-5-3-4-6-20(18)26-21)14-23-25(31)27-22(24(30)28-23)13-16-8-10-17(29)11-9-16/h3-11,22-23,26,29H,12-14H2,1-2H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1
InChIKeyGGPSGPFQZMIQAI-GOTSBHOMSA-N
MW417.51 g/mol
LogP3.15
Rot. Bonds6

About (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione

(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione (PubChem CID 70685909) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
PubChem CID70685909
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILESCC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C25H27N3O3/c1-15(2)7-12-21-19(18-5-3-4-6-20(18)26-21)14-23-25(31)27-22(24(30)28-23)13-16-8-10-17(29)11-9-16/h3-11,22-23,26,29H,12-14H2,1-2H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1
InChIKeyGGPSGPFQZMIQAI-GOTSBHOMSA-N
XLogP3.15
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione (CID 70685909) is (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione is CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione?
The InChIKey is GGPSGPFQZMIQAI-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15(2)7-12-21-19(18-5-3-4-6-20(18)26-21)14-23-25(31)27-22(24(30)28-23)13-16-8-10-17(29)11-9-16/h3-11,22-23,26,29H,12-14H2,1-2H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1.
What are the key properties of (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione?
(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione has a molecular weight of 417.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 70685909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).