3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one

C70H85N13O8S2 — CID 157440378

IUPAC3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one
SMILESCC1(C)CN(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O.CN1CCN(c2c[nH]c3ccccc23)CC1=O.CS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)C(O)C1.O=C1CCC2CN(c3c[nH]c4ccccc34)CCN12.O=C1CCCN(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C15H21N3O2S.C15H17N3O.C14H18N2O3S.C13H15N3O.C13H14N2O/c1-15(2)11-17(8-9-18(15)21(3,19)20)14-10-16-13-7-5-4-6-12(13)14;19-15-6-5-11-10-17(7-8-18(11)15)14-9-16-13-4-2-1-3-12(13)14;1-20(18,19)16-7-6-11(14(17)9-16)12-8-15-13-5-3-2-4-10(12)13;1-15-6-7-16(9-13(15)17)12-8-14-11-5-3-2-4-10(11)12;16-10-4-3-7-15(9-10)13-8-14-12-6-2-1-5-11(12)13/h4-7,10,16H,8-9,11H2,1-3H3;1-4,9,11,16H,5-8,10H2;2-5,8,11,14-15,17H,6-7,9H2,1H3;2-5,8,14H,6-7,9H2,1H3;1-2,5-6,8,14H,3-4,7,9H2
InChIKeyBRPKFFXIDLKPPQ-UHFFFAOYSA-N
MW1300.67 g/mol
LogP9.07
Rot. Bonds7

About 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one

3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one (PubChem CID 157440378) has the molecular formula C70H85N13O8S2 and a molecular weight of 1300.67 g/mol. Its IUPAC name is 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one
PubChem CID157440378
Molecular FormulaC70H85N13O8S2
Molecular Weight1300.67 g/mol
Exact Mass1299.61
IUPAC Name3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one
SMILESCC1(C)CN(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O.CN1CCN(c2c[nH]c3ccccc23)CC1=O.CS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)C(O)C1.O=C1CCC2CN(c3c[nH]c4ccccc34)CCN12.O=C1CCCN(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C15H21N3O2S.C15H17N3O.C14H18N2O3S.C13H15N3O.C13H14N2O/c1-15(2)11-17(8-9-18(15)21(3,19)20)14-10-16-13-7-5-4-6-12(13)14;19-15-6-5-11-10-17(7-8-18(11)15)14-9-16-13-4-2-1-3-12(13)14;1-20(18,19)16-7-6-11(14(17)9-16)12-8-15-13-5-3-2-4-10(12)13;1-15-6-7-16(9-13(15)17)12-8-14-11-5-3-2-4-10(11)12;16-10-4-3-7-15(9-10)13-8-14-12-6-2-1-5-11(12)13/h4-7,10,16H,8-9,11H2,1-3H3;1-4,9,11,16H,5-8,10H2;2-5,8,11,14-15,17H,6-7,9H2,1H3;2-5,8,14H,6-7,9H2,1H3;1-2,5-6,8,14H,3-4,7,9H2
InChIKeyBRPKFFXIDLKPPQ-UHFFFAOYSA-N
XLogP9.07
TPSA244.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001300.67
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one with MolForge

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Related Compounds

6-fluoro-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;4-(1H-indol-3-yl)-N-methylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
CID 157598311
1-[4-(6-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone;1-[4-(6-fluoro-1H-indole-3-carbonyl)piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;(6-fluoro-1H-indol-3-yl)-(1-methylsulfonylpiperidin-4-yl)methanone;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanol
CID 157507933
1-[2-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N,N-dimethylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N,N-dimethylmethanamine;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]methanol
CID 157659824
3-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;5-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-3-methyl-1,2,4-oxadiazole;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;3-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;5-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one
CID 157870043
(3S,6S,9R,12R)-3-butan-2-yl-9-[(6S)-6-hydroxyoctyl]-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;bis((3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone);(3S,6S,9R,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 157991209
3-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one;3-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;5-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1,3-dihydroindol-2-one
CID 158092560
1-[2-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[2-(hydroxymethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N,N-dimethylmethanamine;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]methanol
CID 158169763
3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-(1H-indol-3-yl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one
CID 158524891
1-[2-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N,N-dimethylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N,N-dimethylmethanamine
CID 158566524
1-[2-(hydroxymethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N,N-dimethylmethanamine;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanol;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]methanol
CID 158760829
1-[4-(6-fluoro-1H-indole-3-carbonyl)piperidin-1-yl]ethanone;1-[2-(hydroxymethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(hydroxymethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanol;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]methanol
CID 158841071
3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-(1H-indol-3-yl)-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one
CID 158995883

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one?
The IUPAC name of 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one (CID 157440378) is 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one.
What is the SMILES notation for 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one?
The canonical SMILES for 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one is CC1(C)CN(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O.CN1CCN(c2c[nH]c3ccccc23)CC1=O.CS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)C(O)C1.O=C1CCC2CN(c3c[nH]c4ccccc34)CCN12.O=C1CCCN(c2c[nH]c3ccccc23)C1.
What is the InChIKey of 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one?
The InChIKey is BRPKFFXIDLKPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.C15H17N3O.C14H18N2O3S.C13H15N3O.C13H14N2O/c1-15(2)11-17(8-9-18(15)21(3,19)20)14-10-16-13-7-5-4-6-12(13)14;19-15-6-5-11-10-17(7-8-18(11)15)14-9-16-13-4-2-1-3-12(13)14;1-20(18,19)16-7-6-11(14(17)9-16)12-8-15-13-5-3-2-4-10(12)13;1-15-6-7-16(9-13(15)17)12-8-14-11-5-3-2-4-10(11)12;16-10-4-3-7-15(9-10)13-8-14-12-6-2-1-5-11(12)13/h4-7,10,16H,8-9,11H2,1-3H3;1-4,9,11,16H,5-8,10H2;2-5,8,11,14-15,17H,6-7,9H2,1H3;2-5,8,14H,6-7,9H2,1H3;1-2,5-6,8,14H,3-4,7,9H2.
What are the key properties of 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one?
3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one has a molecular weight of 1300.67 g/mol, XLogP of 9.07, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;2-(1H-indol-3-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;4-(1H-indol-3-yl)-1-methylpiperazin-2-one;4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-3-ol;1-(1H-indol-3-yl)piperidin-3-one is sourced from PubChem (CID 157440378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).