benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine

C64H80F4N12O6S4 — CID 159495100

IUPACbenzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine
SMILESC=S(=O)(Cc1ccccc1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.C=S(=O)(NC)N1CCN(c2c[nH]c3ccccc23)CC1.CC(F)(F)S(=O)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H23FN2OS.C15H17F3N2O2S.C14H20N4O2S.C14H20N4OS/c1-26(25,15-16-5-3-2-4-6-16)24-11-9-17(10-12-24)20-14-23-21-13-18(22)7-8-19(20)21;1-15(17,18)23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(16)2-3-12(13)14;1-16(2)21(19,20)18-9-7-17(8-10-18)14-11-15-13-6-4-3-5-12(13)14;1-15-20(2,19)18-9-7-17(8-10-18)14-11-16-13-6-4-3-5-12(13)14/h2-8,13-14,17,23H,1,9-12,15H2;2-3,8-10,19H,4-7H2,1H3;3-6,11,15H,7-10H2,1-2H3;3-6,11,16H,2,7-10H2,1H3,(H,15,19)
InChIKeyLYRJKRGEISMXAF-UHFFFAOYSA-N
MW1317.68 g/mol
LogP9.90
Rot. Bonds13

About benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine

benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine (PubChem CID 159495100) has the molecular formula C64H80F4N12O6S4 and a molecular weight of 1317.68 g/mol. Its IUPAC name is benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine.

Molecular Properties

Compound Namebenzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine
PubChem CID159495100
Molecular FormulaC64H80F4N12O6S4
Molecular Weight1317.68 g/mol
Exact Mass1316.51
IUPAC Namebenzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine
SMILESC=S(=O)(Cc1ccccc1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.C=S(=O)(NC)N1CCN(c2c[nH]c3ccccc23)CC1.CC(F)(F)S(=O)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H23FN2OS.C15H17F3N2O2S.C14H20N4O2S.C14H20N4OS/c1-26(25,15-16-5-3-2-4-6-16)24-11-9-17(10-12-24)20-14-23-21-13-18(22)7-8-19(20)21;1-15(17,18)23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(16)2-3-12(13)14;1-16(2)21(19,20)18-9-7-17(8-10-18)14-11-15-13-6-4-3-5-12(13)14;1-15-20(2,19)18-9-7-17(8-10-18)14-11-16-13-6-4-3-5-12(13)14/h2-8,13-14,17,23H,1,9-12,15H2;2-3,8-10,19H,4-7H2,1H3;3-6,11,15H,7-10H2,1-2H3;3-6,11,16H,2,7-10H2,1H3,(H,15,19)
InChIKeyLYRJKRGEISMXAF-UHFFFAOYSA-N
XLogP9.90
TPSA200.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.68
LogP ≤ 59.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine?
The IUPAC name of benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine (CID 159495100) is benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine.
What is the SMILES notation for benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine?
The canonical SMILES for benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine is C=S(=O)(Cc1ccccc1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.C=S(=O)(NC)N1CCN(c2c[nH]c3ccccc23)CC1.CC(F)(F)S(=O)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine?
The InChIKey is LYRJKRGEISMXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2OS.C15H17F3N2O2S.C14H20N4O2S.C14H20N4OS/c1-26(25,15-16-5-3-2-4-6-16)24-11-9-17(10-12-24)20-14-23-21-13-18(22)7-8-19(20)21;1-15(17,18)23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(16)2-3-12(13)14;1-16(2)21(19,20)18-9-7-17(8-10-18)14-11-15-13-6-4-3-5-12(13)14;1-15-20(2,19)18-9-7-17(8-10-18)14-11-16-13-6-4-3-5-12(13)14/h2-8,13-14,17,23H,1,9-12,15H2;2-3,8-10,19H,4-7H2,1H3;3-6,11,15H,7-10H2,1-2H3;3-6,11,16H,2,7-10H2,1H3,(H,15,19).
What are the key properties of benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine?
benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine has a molecular weight of 1317.68 g/mol, XLogP of 9.90, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfane;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]methanamine is sourced from PubChem (CID 159495100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).