(3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione

C22H18Br2N4O2 — CID 1238850

IUPAC(3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione
SMILESCN1C(=O)[C@H](c2c[nH]c3ccc(Br)cc23)N(C)C(=O)[C@@H]1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C22H18Br2N4O2/c1-27-19(15-9-25-17-5-3-11(23)7-13(15)17)22(30)28(2)20(21(27)29)16-10-26-18-6-4-12(24)8-14(16)18/h3-10,19-20,25-26H,1-2H3/t19-,20-/m0/s1
InChIKeySWKRXCDDZJSVMI-PMACEKPBSA-N
MW530.22 g/mol
LogP4.89
Rot. Bonds2

About (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione

(3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione (PubChem CID 1238850) has the molecular formula C22H18Br2N4O2 and a molecular weight of 530.22 g/mol. Its IUPAC name is (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione
PubChem CID1238850
Molecular FormulaC22H18Br2N4O2
Molecular Weight530.22 g/mol
Exact Mass527.98
IUPAC Name(3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione
SMILESCN1C(=O)[C@H](c2c[nH]c3ccc(Br)cc23)N(C)C(=O)[C@@H]1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C22H18Br2N4O2/c1-27-19(15-9-25-17-5-3-11(23)7-13(15)17)22(30)28(2)20(21(27)29)16-10-26-18-6-4-12(24)8-14(16)18/h3-10,19-20,25-26H,1-2H3/t19-,20-/m0/s1
InChIKeySWKRXCDDZJSVMI-PMACEKPBSA-N
XLogP4.89
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.22
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione with MolForge

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Related Compounds

3,6-bis(5-methoxy-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione
CID 134818183
5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole
CID 15745344
5-bromo-3-cyclopropyl-1H-indole
CID 103863095
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole
CID 15326275
5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole
CID 19936616
5-bromo-3-(5-bromo-3-methyl-2,3-dihydro-1H-indol-2-yl)-1H-indole
CID 123956330
6-bromo-3-ethyl-1H-quinolin-4-one
CID 123462325
5-bromo-3-(2,2-dimethylcyclohexyl)-1H-indole
CID 106985642
5-bromo-3-[(3R)-pyrrolidin-3-yl]-1H-indole
CID 95432462
2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione
CID 22708321
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
(5-bromo-1H-indol-3-yl)-(1-methylpyrrolidin-2-yl)methanone
CID 22967081

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione (CID 1238850) is (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione is CN1C(=O)[C@H](c2c[nH]c3ccc(Br)cc23)N(C)C(=O)[C@@H]1c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is SWKRXCDDZJSVMI-PMACEKPBSA-N. The full InChI is InChI=1S/C22H18Br2N4O2/c1-27-19(15-9-25-17-5-3-11(23)7-13(15)17)22(30)28(2)20(21(27)29)16-10-26-18-6-4-12(24)8-14(16)18/h3-10,19-20,25-26H,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione?
(3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 530.22 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-bis(5-bromo-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 1238850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).