[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane

C78H88Cl2F7N11O5S5 — CID 159505271

About [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane

[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane (PubChem CID 159505271) has the molecular formula C78H88Cl2F7N11O5S5 and a molecular weight of 1623.86 g/mol. Its IUPAC name is [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane.

Molecular Properties

• Compound Name: [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
• PubChem CID: 159505271
• Molecular Formula: C78H88Cl2F7N11O5S5
• Molecular Weight: 1623.86 g/mol
• Exact Mass: 1621.48
• IUPAC Name: [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane
• SMILES: C=S(C)(=O)N1CC=C(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1.C=S(C)(=O)N1CC=C(c2c[nH]c3cc(Cl)c(F)cc23)CC1.C=S(C)(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3c(Cl)cccc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1
• InChI: InChI=1S/C16H19F3N2OS.C16H17F3N2OS.C16H17N3OS.C15H16ClFN2OS.C15H19ClN2OS/c2*1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-9-12(16(17,18)19)3-4-13(14)15;1-21(2,20)19-7-5-13(6-8-19)15-11-18-16-4-3-12(10-17)9-14(15)16;1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-13(16)14(17)7-11(12)15;1-20(2,19)18-8-6-11(7-9-18)13-10-17-15-12(13)4-3-5-14(15)16/h3-4,9-11,20H,1,5-8H2,2H3;3-5,9-10,20H,1,6-8H2,2H3;3-5,9,11,18H,1,6-8H2,2H3;3,7-9,18H,1,4-6H2,2H3;3-5,10-11,17H,1,6-9H2,2H3
• InChIKey: LZXGDRXVTJPOGH-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 204.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1623.86
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?

The IUPAC name of [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane (CID 159505271) is [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane.

What is the SMILES notation for [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?

The canonical SMILES for [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane is C=S(C)(=O)N1CC=C(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1.C=S(C)(=O)N1CC=C(c2c[nH]c3cc(Cl)c(F)cc23)CC1.C=S(C)(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3c(Cl)cccc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1.

What is the InChIKey of [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?

The InChIKey is LZXGDRXVTJPOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2OS.C16H17F3N2OS.C16H17N3OS.C15H16ClFN2OS.C15H19ClN2OS/c2*1-23(2,22)21-7-5-11(6-8-21)14-10-20-15-9-12(16(17,18)19)3-4-13(14)15;1-21(2,20)19-7-5-13(6-8-19)15-11-18-16-4-3-12(10-17)9-14(15)16;1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-13(16)14(17)7-11(12)15;1-20(2,19)18-8-6-11(7-9-18)13-10-17-15-12(13)4-3-5-14(15)16/h3-4,9-11,20H,1,5-8H2,2H3;3-5,9-10,20H,1,6-8H2,2H3;3-5,9,11,18H,1,6-8H2,2H3;3,7-9,18H,1,4-6H2,2H3;3-5,10-11,17H,1,6-9H2,2H3.

What are the key properties of [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane?

[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane has a molecular weight of 1623.86 g/mol, XLogP of 16.13, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;3-[1-(methyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-λ6-sulfane is sourced from PubChem (CID 159505271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).