(6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

C20H18BrN3O2 — CID 53304684

IUPAC(6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NCC(=O)N(Cc2ccc(Br)cc2)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H18BrN3O2/c21-15-7-5-13(6-8-15)12-24-18(20(26)23-11-19(24)25)9-14-10-22-17-4-2-1-3-16(14)17/h1-8,10,18,22H,9,11-12H2,(H,23,26)/t18-/m0/s1
InChIKeyGPOPNGVKDUEBBW-SFHVURJKSA-N
MW412.29 g/mol
LogP3.00
Rot. Bonds4

About (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

(6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (PubChem CID 53304684) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
PubChem CID53304684
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name(6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
SMILESO=C1NCC(=O)N(Cc2ccc(Br)cc2)[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C20H18BrN3O2/c21-15-7-5-13(6-8-15)12-24-18(20(26)23-11-19(24)25)9-14-10-22-17-4-2-1-3-16(14)17/h1-8,10,18,22H,9,11-12H2,(H,23,26)/t18-/m0/s1
InChIKeyGPOPNGVKDUEBBW-SFHVURJKSA-N
XLogP3.00
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (CID 53304684) is (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is O=C1NCC(=O)N(Cc2ccc(Br)cc2)[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is GPOPNGVKDUEBBW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-15-7-5-13(6-8-15)12-24-18(20(26)23-11-19(24)25)9-14-10-22-17-4-2-1-3-16(14)17/h1-8,10,18,22H,9,11-12H2,(H,23,26)/t18-/m0/s1.
What are the key properties of (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione?
(6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 412.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(4-bromophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 53304684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).