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

C20H16Br2N4O — CID 10814842

IUPAC(3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
SMILESO=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN[C@H]1c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-19(20(27)26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-25H,9H2,(H,26,27)/t18-,19-/m0/s1
InChIKeyWQWGKDGEXNWWHH-OALUTQOASA-N
MW488.18 g/mol
LogP4.68
Rot. Bonds2

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

(3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one (PubChem CID 10814842) has the molecular formula C20H16Br2N4O and a molecular weight of 488.18 g/mol. Its IUPAC name is (3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one.

Molecular Properties

Compound Name(3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
PubChem CID10814842
Molecular FormulaC20H16Br2N4O
Molecular Weight488.18 g/mol
Exact Mass485.97
IUPAC Name(3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
SMILESO=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN[C@H]1c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-19(20(27)26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-25H,9H2,(H,26,27)/t18-,19-/m0/s1
InChIKeyWQWGKDGEXNWWHH-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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Related Compounds

3-(6-bromo-1H-indol-3-yl)-5-(1H-indol-3-yl)piperazin-2-one
CID 85275839
3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one
CID 22139468
(3S)-3-(6-bromo-1H-indol-3-yl)cyclopentan-1-one
CID 99646312
(2R)-2-(6-bromo-1H-indol-3-yl)-5-(1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one
CID 11452527
5-bromo-3-cyclopropyl-1H-indole
CID 103863095
3-[(2S)-aziridin-2-yl]-6-methoxy-1H-indole
CID 55263522
6-bromo-1H-indol-3-ol;phosphoric acid
CID 135389689
(5R)-3,5-bis(1H-indol-3-yl)piperazin-2-one
CID 22833237
5-bromo-3-[(3R)-pyrrolidin-3-yl]-1H-indole
CID 95432462
(1S)-7-bromo-1-(1H-indol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 125434619
1-(6-bromo-1H-indol-3-yl)-2-cyclobutylethanone
CID 103162463
4-hydroxy-6-(6-methyl-1H-indol-3-yl)piperidine-3-carboxylic acid
CID 82667470

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one?
The IUPAC name of (3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one (CID 10814842) is (3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one.
What is the SMILES notation for (3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one?
The canonical SMILES for (3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one is O=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN[C@H]1c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of (3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one?
The InChIKey is WQWGKDGEXNWWHH-OALUTQOASA-N. The full InChI is InChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-19(20(27)26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-25H,9H2,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (3S,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one?
(3S,6R)-3,6-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,6R)-3,6-bis(6-bromo-1H-indol-3-yl)piperazin-2-one is sourced from PubChem (CID 10814842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).