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

C75H84F4N16O9S3 — CID 159699842

IUPAC1-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
SMILESCC(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C#N)cc32)CC1.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C(F)(F)F)cc32)CC1.Fc1ccc2c(C3CCN(c4cccnc4)CC3)c[nH]c2c1.NS(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C18H18FN3.C15H17F3N2O3S.C15H16N4O.C15H17N3O3S.C12H16N4O2S/c19-14-3-4-16-17(12-21-18(16)10-14)13-5-8-22(9-6-13)15-2-1-7-20-11-15;1-24(22,23)20-6-4-9(5-7-20)13-11-8-10(15(16,17)18)2-3-12(11)19-14(13)21;1-11(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;13-19(17,18)16-7-5-15(6-8-16)12-9-14-11-4-2-1-3-10(11)12/h1-4,7,10-13,21H,5-6,8-9H2;2-3,8-9,13H,4-7H2,1H3,(H,19,21);2-5,9,12,17H,6-7,10H2,1H3;2-3,8,11,14H,4-7H2,1H3,(H,17,19);1-4,9,14H,5-8H2,(H2,13,17,18)
InChIKeyMXMCJMKPYRZEKL-UHFFFAOYSA-N
MW1525.79 g/mol
LogP9.99
Rot. Bonds9

About 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

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 (PubChem CID 159699842) has the molecular formula C75H84F4N16O9S3 and a molecular weight of 1525.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159699842
Molecular FormulaC75H84F4N16O9S3
Molecular Weight1525.79 g/mol
Exact Mass1524.57
IUPAC Name1-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
SMILESCC(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C#N)cc32)CC1.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C(F)(F)F)cc32)CC1.Fc1ccc2c(C3CCN(c4cccnc4)CC3)c[nH]c2c1.NS(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C18H18FN3.C15H17F3N2O3S.C15H16N4O.C15H17N3O3S.C12H16N4O2S/c19-14-3-4-16-17(12-21-18(16)10-14)13-5-8-22(9-6-13)15-2-1-7-20-11-15;1-24(22,23)20-6-4-9(5-7-20)13-11-8-10(15(16,17)18)2-3-12(11)19-14(13)21;1-11(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;13-19(17,18)16-7-5-15(6-8-16)12-9-14-11-4-2-1-3-10(11)12/h1-4,7,10-13,21H,5-6,8-9H2;2-3,8-9,13H,4-7H2,1H3,(H,19,21);2-5,9,12,17H,6-7,10H2,1H3;2-3,8,11,14H,4-7H2,1H3,(H,17,19);1-4,9,14H,5-8H2,(H2,13,17,18)
InChIKeyMXMCJMKPYRZEKL-UHFFFAOYSA-N
XLogP9.99
TPSA334.23 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001525.79
LogP ≤ 59.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

2-[1-[2-[4-(1,1-difluoroethyl)phenyl]acetyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[1-[(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[1-[(E)-3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 157131904
3-(1-acetylpiperidin-4-yl)-1H-indole-6-carbonitrile;1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]ethanone;5-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;3-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-1H-indole;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone
CID 157195300
6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-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;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
CID 157312238
3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;7-chloro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;5,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone
CID 157371327
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
N-(4-cyanophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1H-indazole-3-carboxamide;N-(6-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-phenyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-phenyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 158350258
3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone
CID 159121753
6-fluoro-3-(1-pyridin-3-ylpiperidin-4-yl)-1H-indole;1-[4-(1H-indol-3-yl)-1,4-diazepan-1-yl]ethanone;4-(1H-indol-3-yl)piperazine-1-sulfonamide;3-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 159134273
N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-[5-(1,1-difluoroethyl)pyrazin-2-yl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;(3S)-1-[2,3-difluoro-4-(2-fluorophenyl)phenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;(3S)-1-[2,3-difluoro-4-(2-fluoro-3-pyridinyl)phenyl]-3-[3-(4-methylphenyl)-2-oxopropyl]pyrrolidin-2-one;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methylpyrazin-2-yl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[2,3-difluoro-4-[(3S)-3-[3-(5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
CID 159416856
3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone
CID 159436815
N-(4-cyanophenyl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-(4-cyanophenyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-(4-cyanophenyl)-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-(4-cyanophenyl)-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 159552045
N-(4-cyanophenyl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-(4-cyanophenyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-(4-cyanophenyl)-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-(4-cyanophenyl)-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 160077215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2c[nH]c3ccccc23)CC1C#N.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C#N)cc32)CC1.CS(=O)(=O)N1CCC(C2C(=O)Nc3ccc(C(F)(F)F)cc32)CC1.Fc1ccc2c(C3CCN(c4cccnc4)CC3)c[nH]c2c1.NS(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 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?
The InChIKey is MXMCJMKPYRZEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3.C15H17F3N2O3S.C15H16N4O.C15H17N3O3S.C12H16N4O2S/c19-14-3-4-16-17(12-21-18(16)10-14)13-5-8-22(9-6-13)15-2-1-7-20-11-15;1-24(22,23)20-6-4-9(5-7-20)13-11-8-10(15(16,17)18)2-3-12(11)19-14(13)21;1-11(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;13-19(17,18)16-7-5-15(6-8-16)12-9-14-11-4-2-1-3-10(11)12/h1-4,7,10-13,21H,5-6,8-9H2;2-3,8-9,13H,4-7H2,1H3,(H,19,21);2-5,9,12,17H,6-7,10H2,1H3;2-3,8,11,14H,4-7H2,1H3,(H,17,19);1-4,9,14H,5-8H2,(H2,13,17,18).
What are the key properties of 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?
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 has a molecular weight of 1525.79 g/mol, XLogP of 9.99, 9 rotatable bonds, 6 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;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 is sourced from PubChem (CID 159699842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).