(3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione

C22H20N4O2 — CID 6571639

IUPAC(3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20+
InChIKeyDNHODRZUCGXYKU-BGYRXZFFSA-N
MW372.43 g/mol
LogP2.42
Rot. Bonds4

About (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione

(3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione (PubChem CID 6571639) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione
PubChem CID6571639
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20+
InChIKeyDNHODRZUCGXYKU-BGYRXZFFSA-N
XLogP2.42
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione (CID 6571639) is (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione is O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is DNHODRZUCGXYKU-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20+.
What are the key properties of (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione?
(3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 372.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 6571639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).