(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one

C20H16Br2N4O — CID 10624851

IUPAC(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
SMILESO=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/m0/s1
InChIKeyOXVVLWOQGFZGEO-OALUTQOASA-N
MW488.18 g/mol
LogP4.68
Rot. Bonds2

About (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one

(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one (PubChem CID 10624851) has the molecular formula C20H16Br2N4O and a molecular weight of 488.18 g/mol. Its IUPAC name is (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one.

Molecular Properties

Compound Name(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
PubChem CID10624851
Molecular FormulaC20H16Br2N4O
Molecular Weight488.18 g/mol
Exact Mass485.97
IUPAC Name(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
SMILESO=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/m0/s1
InChIKeyOXVVLWOQGFZGEO-OALUTQOASA-N
XLogP4.68
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one?
The IUPAC name of (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one (CID 10624851) is (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one.
What is the SMILES notation for (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one?
The canonical SMILES for (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one is O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one?
The InChIKey is OXVVLWOQGFZGEO-OALUTQOASA-N. The full InChI is InChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/m0/s1.
What are the key properties of (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one?
(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one has a molecular weight of 488.18 g/mol, XLogP of 4.68, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one is sourced from PubChem (CID 10624851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).