(3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione

C22H31N3O2 — CID 54467381

IUPAC(3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione
SMILESCCCCCCCC[C@H]1NC(=O)[C@@H](C(C)c2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C22H31N3O2/c1-3-4-5-6-7-8-13-19-21(26)25-20(22(27)24-19)15(2)17-14-23-18-12-10-9-11-16(17)18/h9-12,14-15,19-20,23H,3-8,13H2,1-2H3,(H,24,27)(H,25,26)/t15?,19-,20-/m1/s1
InChIKeyXFWLCUKQBATTLV-YUZWYKEKSA-N
MW369.51 g/mol
LogP4.01
Rot. Bonds9

About (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione

(3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione (PubChem CID 54467381) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione
PubChem CID54467381
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione
SMILESCCCCCCCC[C@H]1NC(=O)[C@@H](C(C)c2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C22H31N3O2/c1-3-4-5-6-7-8-13-19-21(26)25-20(22(27)24-19)15(2)17-14-23-18-12-10-9-11-16(17)18/h9-12,14-15,19-20,23H,3-8,13H2,1-2H3,(H,24,27)(H,25,26)/t15?,19-,20-/m1/s1
InChIKeyXFWLCUKQBATTLV-YUZWYKEKSA-N
XLogP4.01
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione (CID 54467381) is (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione is CCCCCCCC[C@H]1NC(=O)[C@@H](C(C)c2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione?
The InChIKey is XFWLCUKQBATTLV-YUZWYKEKSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-4-5-6-7-8-13-19-21(26)25-20(22(27)24-19)15(2)17-14-23-18-12-10-9-11-16(17)18/h9-12,14-15,19-20,23H,3-8,13H2,1-2H3,(H,24,27)(H,25,26)/t15?,19-,20-/m1/s1.
What are the key properties of (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione?
(3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione has a molecular weight of 369.51 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[1-(1H-indol-3-yl)ethyl]-6-octylpiperazine-2,5-dione is sourced from PubChem (CID 54467381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).