5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide

C56H65Br2N11O9S3 — CID 159015621

IUPAC5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide
SMILESCS(=O)(=O)N1CCC(=C2C(=O)Nc3ccc(Br)cc32)CC1.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(Br)cc32)CC1.O=C1NCC2CN(c3c[nH]c4ccccc34)CCN12.O=S1(=O)CCC2CN(c3c[nH]c4ccccc34)CCN21
InChIInChI=1S/C14H17BrN2O3S.C14H15BrN2O3S.C14H16N4O.C14H17N3O2S/c2*1-21(19,20)17-6-4-9(5-7-17)13-11-8-10(15)2-3-12(11)16-14(13)18;19-14-16-7-10-9-17(5-6-18(10)14)13-8-15-12-4-2-1-3-11(12)13;18-20(19)8-5-11-10-16(6-7-17(11)20)14-9-15-13-4-2-1-3-12(13)14/h2-3,8-9,13H,4-7H2,1H3,(H,16,18);2-3,8H,4-7H2,1H3,(H,16,18);1-4,8,10,15H,5-7,9H2,(H,16,19);1-4,9,11,15H,5-8,10H2
InChIKeyJTAYERBFGNDACT-UHFFFAOYSA-N
MW1292.21 g/mol
LogP7.14
Rot. Bonds5

About 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide

5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide (PubChem CID 159015621) has the molecular formula C56H65Br2N11O9S3 and a molecular weight of 1292.21 g/mol. Its IUPAC name is 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide.

Molecular Properties

Compound Name5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide
PubChem CID159015621
Molecular FormulaC56H65Br2N11O9S3
Molecular Weight1292.21 g/mol
Exact Mass1289.25
IUPAC Name5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide
SMILESCS(=O)(=O)N1CCC(=C2C(=O)Nc3ccc(Br)cc32)CC1.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(Br)cc32)CC1.O=C1NCC2CN(c3c[nH]c4ccccc34)CCN12.O=S1(=O)CCC2CN(c3c[nH]c4ccccc34)CCN21
InChIInChI=1S/C14H17BrN2O3S.C14H15BrN2O3S.C14H16N4O.C14H17N3O2S/c2*1-21(19,20)17-6-4-9(5-7-17)13-11-8-10(15)2-3-12(11)16-14(13)18;19-14-16-7-10-9-17(5-6-18(10)14)13-8-15-12-4-2-1-3-11(12)13;18-20(19)8-5-11-10-16(6-7-17(11)20)14-9-15-13-4-2-1-3-12(13)14/h2-3,8-9,13H,4-7H2,1H3,(H,16,18);2-3,8H,4-7H2,1H3,(H,16,18);1-4,8,10,15H,5-7,9H2,(H,16,19);1-4,9,11,15H,5-8,10H2
InChIKeyJTAYERBFGNDACT-UHFFFAOYSA-N
XLogP7.14
TPSA240.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.21
LogP ≤ 57.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide?
The IUPAC name of 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide (CID 159015621) is 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide.
What is the SMILES notation for 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide?
The canonical SMILES for 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide is CS(=O)(=O)N1CCC(=C2C(=O)Nc3ccc(Br)cc32)CC1.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(Br)cc32)CC1.O=C1NCC2CN(c3c[nH]c4ccccc34)CCN12.O=S1(=O)CCC2CN(c3c[nH]c4ccccc34)CCN21.
What is the InChIKey of 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide?
The InChIKey is JTAYERBFGNDACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S.C14H15BrN2O3S.C14H16N4O.C14H17N3O2S/c2*1-21(19,20)17-6-4-9(5-7-17)13-11-8-10(15)2-3-12(11)16-14(13)18;19-14-16-7-10-9-17(5-6-18(10)14)13-8-15-12-4-2-1-3-11(12)13;18-20(19)8-5-11-10-16(6-7-17(11)20)14-9-15-13-4-2-1-3-12(13)14/h2-3,8-9,13H,4-7H2,1H3,(H,16,18);2-3,8H,4-7H2,1H3,(H,16,18);1-4,8,10,15H,5-7,9H2,(H,16,19);1-4,9,11,15H,5-8,10H2.
What are the key properties of 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide?
5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide has a molecular weight of 1292.21 g/mol, XLogP of 7.14, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one;5-bromo-3-(1-methylsulfonylpiperidin-4-ylidene)-1H-indol-2-one;7-(1H-indol-3-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;5-(1H-indol-3-yl)-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazine 1,1-dioxide is sourced from PubChem (CID 159015621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).