(6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

C26H22ClN3O3 — CID 53304989

IUPAC(6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NCC(=O)N(Cc2ccc(Oc3cccc(Cl)c3)cc2)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H22ClN3O3/c27-19-4-3-5-21(13-19)33-20-10-8-17(9-11-20)16-30-24(26(32)29-15-25(30)31)12-18-14-28-23-7-2-1-6-22(18)23/h1-11,13-14,24,28H,12,15-16H2,(H,29,32)/t24-/m1/s1
InChIKeyZPWAIZHOHKVSOG-XMMPIXPASA-N
MW459.93 g/mol
LogP4.68
Rot. Bonds6

About (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

(6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (PubChem CID 53304989) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
PubChem CID53304989
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name(6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NCC(=O)N(Cc2ccc(Oc3cccc(Cl)c3)cc2)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H22ClN3O3/c27-19-4-3-5-21(13-19)33-20-10-8-17(9-11-20)16-30-24(26(32)29-15-25(30)31)12-18-14-28-23-7-2-1-6-22(18)23/h1-11,13-14,24,28H,12,15-16H2,(H,29,32)/t24-/m1/s1
InChIKeyZPWAIZHOHKVSOG-XMMPIXPASA-N
XLogP4.68
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(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 (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (CID 53304989) is (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is O=C1NCC(=O)N(Cc2ccc(Oc3cccc(Cl)c3)cc2)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is ZPWAIZHOHKVSOG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22ClN3O3/c27-19-4-3-5-21(13-19)33-20-10-8-17(9-11-20)16-30-24(26(32)29-15-25(30)31)12-18-14-28-23-7-2-1-6-22(18)23/h1-11,13-14,24,28H,12,15-16H2,(H,29,32)/t24-/m1/s1.
What are the key properties of (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
(6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 459.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 53304989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).