3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane

C69H91N11O9S4 — CID 159177061

IUPAC3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane
SMILESC=S(C)(=O)N1CCC(c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1.C=S(N)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.COCCNS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.O=S(=O)(N1CCOCC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H26N2O2S.C17H23N3O3S.C16H23N3O3S.C14H19N3OS/c1-27(2,25)24-12-10-18(11-13-24)21-15-23-22-14-19(8-9-20(21)22)26-16-17-6-4-3-5-7-17;21-24(22,20-9-11-23-12-10-20)19-7-5-14(6-8-19)16-13-18-17-4-2-1-3-15(16)17;1-22-11-8-18-23(20,21)19-9-6-13(7-10-19)15-12-17-16-5-3-2-4-14(15)16;1-19(15,18)17-8-6-11(7-9-17)13-10-16-14-5-3-2-4-12(13)14/h3-9,14-15,18,23H,1,10-13,16H2,2H3;1-4,13-14,18H,5-12H2;2-5,12-13,17-18H,6-11H2,1H3;2-5,10-11,16H,1,6-9H2,(H2,15,18)
InChIKeyKMKKSDUMDADMEM-UHFFFAOYSA-N
MW1346.82 g/mol
LogP9.79
Rot. Bonds16

About 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane

3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane (PubChem CID 159177061) has the molecular formula C69H91N11O9S4 and a molecular weight of 1346.82 g/mol. Its IUPAC name is 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane.

Molecular Properties

Compound Name3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane
PubChem CID159177061
Molecular FormulaC69H91N11O9S4
Molecular Weight1346.82 g/mol
Exact Mass1345.59
IUPAC Name3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane
SMILESC=S(C)(=O)N1CCC(c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1.C=S(N)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.COCCNS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.O=S(=O)(N1CCOCC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H26N2O2S.C17H23N3O3S.C16H23N3O3S.C14H19N3OS/c1-27(2,25)24-12-10-18(11-13-24)21-15-23-22-14-19(8-9-20(21)22)26-16-17-6-4-3-5-7-17;21-24(22,20-9-11-23-12-10-20)19-7-5-14(6-8-19)16-13-18-17-4-2-1-3-15(16)17;1-22-11-8-18-23(20,21)19-9-6-13(7-10-19)15-12-17-16-5-3-2-4-14(15)16;1-19(15,18)17-8-6-11(7-9-17)13-10-16-14-5-3-2-4-12(13)14/h3-9,14-15,18,23H,1,10-13,16H2,2H3;1-4,13-14,18H,5-12H2;2-5,12-13,17-18H,6-11H2,1H3;2-5,10-11,16H,1,6-9H2,(H2,15,18)
InChIKeyKMKKSDUMDADMEM-UHFFFAOYSA-N
XLogP9.79
TPSA247.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.82
LogP ≤ 59.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane?
The IUPAC name of 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane (CID 159177061) is 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane.
What is the SMILES notation for 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane?
The canonical SMILES for 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane is C=S(C)(=O)N1CCC(c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1.C=S(N)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.COCCNS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)CC1.O=S(=O)(N1CCOCC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane?
The InChIKey is KMKKSDUMDADMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S.C17H23N3O3S.C16H23N3O3S.C14H19N3OS/c1-27(2,25)24-12-10-18(11-13-24)21-15-23-22-14-19(8-9-20(21)22)26-16-17-6-4-3-5-7-17;21-24(22,20-9-11-23-12-10-20)19-7-5-14(6-8-19)16-13-18-17-4-2-1-3-15(16)17;1-22-11-8-18-23(20,21)19-9-6-13(7-10-19)15-12-17-16-5-3-2-4-14(15)16;1-19(15,18)17-8-6-11(7-9-17)13-10-16-14-5-3-2-4-12(13)14/h3-9,14-15,18,23H,1,10-13,16H2,2H3;1-4,13-14,18H,5-12H2;2-5,12-13,17-18H,6-11H2,1H3;2-5,10-11,16H,1,6-9H2,(H2,15,18).
What are the key properties of 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane?
3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane has a molecular weight of 1346.82 g/mol, XLogP of 9.79, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-1H-indole;4-(1H-indol-3-yl)-N-(2-methoxyethyl)piperidine-1-sulfonamide;4-[4-(1H-indol-3-yl)piperidin-1-yl]sulfonylmorpholine;methyl-methylidene-oxo-[4-(6-phenylmethoxy-1H-indol-3-yl)piperidin-1-yl]-λ6-sulfane is sourced from PubChem (CID 159177061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).