3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane

C75H90Cl3F6N11O5S5 — CID 160900274

About 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane

3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane (PubChem CID 160900274) has the molecular formula C75H90Cl3F6N11O5S5 and a molecular weight of 1606.30 g/mol. Its IUPAC name is 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane.

Molecular Properties

• Compound Name: 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
• PubChem CID: 160900274
• Molecular Formula: C75H90Cl3F6N11O5S5
• Molecular Weight: 1606.30 g/mol
• Exact Mass: 1603.47
• IUPAC Name: 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
• SMILES: C=S(C)(=O)N1CC=C(c2c[nH]c3cc(F)c(Cl)cc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cc(Cl)c(F)cc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cc(Cl)ccc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3ccc(C(F)(F)F)cc23)CC1.C=S(N)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
• InChI: InChI=1S/C16H19F3N2OS.C15H18ClFN2OS.C15H16ClFN2OS.C15H19ClN2OS.C14H18FN3OS/c1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-4-3-12(9-13(14)15)16(17,18)19;1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-13(16)14(17)7-11(12)15;1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-14(17)13(16)7-11(12)15;1-20(2,19)18-7-5-11(6-8-18)14-10-17-15-9-12(16)3-4-13(14)15;1-20(16,19)18-6-4-10(5-7-18)13-9-17-14-8-11(15)2-3-12(13)14/h3-4,9-11,20H,1,5-8H2,2H3;7-10,18H,1,3-6H2,2H3;3,7-9,18H,1,4-6H2,2H3;3-4,9-11,17H,1,5-8H2,2H3;2-3,8-10,17H,1,4-7H2,(H2,16,19)
• InChIKey: SPKGMCUPSXHYGP-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 206.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.30
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?

The IUPAC name of 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane (CID 160900274) is 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-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]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?

The canonical SMILES for 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane is C=S(C)(=O)N1CC=C(c2c[nH]c3cc(F)c(Cl)cc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cc(Cl)c(F)cc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cc(Cl)ccc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3ccc(C(F)(F)F)cc23)CC1.C=S(N)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.

What is the InChIKey of 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?

The InChIKey is SPKGMCUPSXHYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2OS.C15H18ClFN2OS.C15H16ClFN2OS.C15H19ClN2OS.C14H18FN3OS/c1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-4-3-12(9-13(14)15)16(17,18)19;1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-13(16)14(17)7-11(12)15;1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-14(17)13(16)7-11(12)15;1-20(2,19)18-7-5-11(6-8-18)14-10-17-15-9-12(16)3-4-13(14)15;1-20(16,19)18-6-4-10(5-7-18)13-9-17-14-8-11(15)2-3-12(13)14/h3-4,9-11,20H,1,5-8H2,2H3;7-10,18H,1,3-6H2,2H3;3,7-9,18H,1,4-6H2,2H3;3-4,9-11,17H,1,5-8H2,2H3;2-3,8-10,17H,1,4-7H2,(H2,16,19).

What are the key properties of 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?

3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane has a molecular weight of 1606.30 g/mol, XLogP of 15.59, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(amino-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane is sourced from PubChem (CID 160900274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).