3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione

C22H20N4O4 — CID 71317607

IUPAC3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione
SMILESO=C1NC(Cc2c[nH]c3ccc(O)cc23)C(=O)NC1Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C22H20N4O4/c27-13-1-3-17-15(7-13)11(9-23-17)5-19-21(29)26-20(22(30)25-19)6-12-10-24-18-4-2-14(28)8-16(12)18/h1-4,7-10,19-20,23-24,27-28H,5-6H2,(H,25,30)(H,26,29)
InChIKeyHASWNCHYBAFUSB-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.83
Rot. Bonds4

About 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione

3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione (PubChem CID 71317607) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione
PubChem CID71317607
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione
SMILESO=C1NC(Cc2c[nH]c3ccc(O)cc23)C(=O)NC1Cc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C22H20N4O4/c27-13-1-3-17-15(7-13)11(9-23-17)5-19-21(29)26-20(22(30)25-19)6-12-10-24-18-4-2-14(28)8-16(12)18/h1-4,7-10,19-20,23-24,27-28H,5-6H2,(H,25,30)(H,26,29)
InChIKeyHASWNCHYBAFUSB-UHFFFAOYSA-N
XLogP1.83
TPSA130.24 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 51.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
(5R)-5-[(5-methyl-1H-indol-3-yl)methyl]imidazolidine-2,4-dione
CID 121403174
1-[(5-hydroxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol;hydrochloride
CID 3045952
1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3053660
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
3-propyl-1H-indol-5-ol
CID 15366338
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 164522928
3-prop-2-enyl-1H-indol-5-ol
CID 24746176
3-(2-amino-1,2-ditritioethyl)-1H-indol-5-ol
CID 53317992
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
1-[2-(5-hydroxy-1H-indol-3-yl)ethyl]pyrrolidine-2,5-dione
CID 10848791
3-(2-aminoethyl)-1H-indol-5-ol;sulfamide
CID 67549652

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione?
The IUPAC name of 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione (CID 71317607) is 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione is O=C1NC(Cc2c[nH]c3ccc(O)cc23)C(=O)NC1Cc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione?
The InChIKey is HASWNCHYBAFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-13-1-3-17-15(7-13)11(9-23-17)5-19-21(29)26-20(22(30)25-19)6-12-10-24-18-4-2-14(28)8-16(12)18/h1-4,7-10,19-20,23-24,27-28H,5-6H2,(H,25,30)(H,26,29).
What are the key properties of 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione?
3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione has a molecular weight of 404.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 71317607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).