1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile

C57H62N16O6S2 — CID 159885474

IUPAC1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile
SMILESCC(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C#N)cc32)CC1.CS(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.c1ccc2c(N3CCn4ncnc4C3)c[nH]c2c1
InChIInChI=1S/C15H16N4O.C15H17N3O3S.C14H16N4O2S.C13H13N5/c1-11(20)19-7-6-18(10-12(19)8-16)15-9-17-14-5-3-2-4-13(14)15;1-22(20,21)18-6-4-11(5-7-18)14-12-8-10(9-16)2-3-13(12)17-15(14)19;1-21(19,20)18-7-6-17(10-11(18)8-15)14-9-16-13-5-3-2-4-12(13)14;1-2-4-11-10(3-1)12(7-14-11)17-5-6-18-13(8-17)15-9-16-18/h2-5,9,12,17H,6-7,10H2,1H3;2-3,8,11,14H,4-7H2,1H3,(H,17,19);2-5,9,11,16H,6-7,10H2,1H3;1-4,7,9,14H,5-6,8H2
InChIKeyNUBSNZXTBNSJQZ-UHFFFAOYSA-N
MW1131.36 g/mol
LogP5.92
Rot. Bonds6

About 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile

1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile (PubChem CID 159885474) has the molecular formula C57H62N16O6S2 and a molecular weight of 1131.36 g/mol. Its IUPAC name is 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile
PubChem CID159885474
Molecular FormulaC57H62N16O6S2
Molecular Weight1131.36 g/mol
Exact Mass1130.45
IUPAC Name1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile
SMILESCC(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C#N)cc32)CC1.CS(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.c1ccc2c(N3CCn4ncnc4C3)c[nH]c2c1
InChIInChI=1S/C15H16N4O.C15H17N3O3S.C14H16N4O2S.C13H13N5/c1-11(20)19-7-6-18(10-12(19)8-16)15-9-17-14-5-3-2-4-13(14)15;1-22(20,21)18-6-4-11(5-7-18)14-12-8-10(9-16)2-3-13(12)17-15(14)19;1-21(19,20)18-7-6-17(10-11(18)8-15)14-9-16-13-5-3-2-4-12(13)14;1-2-4-11-10(3-1)12(7-14-11)17-5-6-18-13(8-17)15-9-16-18/h2-5,9,12,17H,6-7,10H2,1H3;2-3,8,11,14H,4-7H2,1H3,(H,17,19);2-5,9,11,16H,6-7,10H2,1H3;1-4,7,9,14H,5-6,8H2
InChIKeyNUBSNZXTBNSJQZ-UHFFFAOYSA-N
XLogP5.92
TPSA283.34 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.36
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile with MolForge

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Related Compounds

5-[4-(3,3-Dimethyl-2-oxoindol-1-yl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;5-[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;5-[4-(6-methylpyrazin-2-yl)pyrazol-1-yl]-1-oxo-1,2-thiazol-3-one;1-oxo-5-(5-pyrazin-2-ylindazol-2-yl)-1,2-thiazol-3-one;1-oxo-5-pyrazolo[3,4-b]pyridin-2-yl-1,2-thiazol-3-one;1-oxo-5-[4-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-1-yl]-1,2-thiazol-3-one
CID 159380323
1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;6-fluoro-3-(1-pyridin-3-ylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)piperazine-1-sulfonamide;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 159699842
1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;6-fluoro-3-(1-pyridin-3-ylpiperidin-4-yl)-1H-indole;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one;4-(2-oxo-1,3-dihydroindol-3-yl)piperazine-1-sulfonamide
CID 160496855
N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 162575078
N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide
CID 87398427
N-[2-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 87398752
N-[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-[1-methyl-4-[2-[5-[5-(propanoylamino)-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]piperazin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137028963
N-[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 145650734
4-[3-[1-[4-amino-2-[1-(2-oxopyrrolidin-1-yl)ethyl]-3H-imidazo[4,5-c]quinolin-7-yl]pyrazol-3-yl]phenyl]-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]pyrrolidin-2-one
CID 147249305
2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
CID 155743114
3-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;6-fluoro-3-[1-(methyl-methylidene-oxo-lambda6-sulfanyl)piperidin-4-yl]-1,3-dihydroindol-2-one;[4-(3H-indol-3-yl)-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;3-[1-(methyl-methylidene-oxo-lambda6-sulfanyl)piperidin-4-yl]-1H-indole-5-carbonitrile;3-(3-methyl-1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 157055142
N-[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide;N-[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide;N-[[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 157130598

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile?
The IUPAC name of 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile (CID 159885474) is 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile is CC(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C#N)cc32)CC1.CS(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.c1ccc2c(N3CCn4ncnc4C3)c[nH]c2c1.
What is the InChIKey of 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile?
The InChIKey is NUBSNZXTBNSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O.C15H17N3O3S.C14H16N4O2S.C13H13N5/c1-11(20)19-7-6-18(10-12(19)8-16)15-9-17-14-5-3-2-4-13(14)15;1-22(20,21)18-6-4-11(5-7-18)14-12-8-10(9-16)2-3-13(12)17-15(14)19;1-21(19,20)18-7-6-17(10-11(18)8-15)14-9-16-13-5-3-2-4-12(13)14;1-2-4-11-10(3-1)12(7-14-11)17-5-6-18-13(8-17)15-9-16-18/h2-5,9,12,17H,6-7,10H2,1H3;2-3,8,11,14H,4-7H2,1H3,(H,17,19);2-5,9,11,16H,6-7,10H2,1H3;1-4,7,9,14H,5-6,8H2.
What are the key properties of 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile?
1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile has a molecular weight of 1131.36 g/mol, XLogP of 5.92, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(1H-indol-3-yl)piperazine-2-carbonitrile;7-(1H-indol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;4-(1H-indol-3-yl)-1-methylsulfonylpiperazine-2-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 159885474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).