[4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane

C71H88F2N14O5S5 — CID 158568522

About [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane

[4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane (PubChem CID 158568522) has the molecular formula C71H88F2N14O5S5 and a molecular weight of 1415.91 g/mol. Its IUPAC name is [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane.

Molecular Properties

• Compound Name: [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane
• PubChem CID: 158568522
• Molecular Formula: C71H88F2N14O5S5
• Molecular Weight: 1415.91 g/mol
• Exact Mass: 1414.56
• IUPAC Name: [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane
• SMILES: C=S(C)(=O)N1CC=C(c2c[nH]c3cc(F)c(F)cc23)CC1.C=S(C)(=O)N1CC=C(c2c[nH]c3ccncc23)CC1.C=S(C)(=O)N1CC=C(c2c[nH]c3cnccc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3ccncc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cnccc23)CC1
• InChI: InChI=1S/C15H16F2N2OS.C14H19N3OS.C14H17N3OS.C14H19N3OS.C14H17N3OS/c1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-14(17)13(16)7-11(12)15;2*1-19(2,18)17-7-4-11(5-8-17)12-10-16-14-3-6-15-9-13(12)14;2*1-19(2,18)17-7-4-11(5-8-17)13-9-16-14-10-15-6-3-12(13)14/h3,7-9,18H,1,4-6H2,2H3;3,6,9-11,16H,1,4-5,7-8H2,2H3;3-4,6,9-10,16H,1,5,7-8H2,2H3;3,6,9-11,16H,1,4-5,7-8H2,2H3;3-4,6,9-10,16H,1,5,7-8H2,2H3
• InChIKey: HRUCQNVYHXUQSR-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 232.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1415.91
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane?

The IUPAC name of [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane (CID 158568522) is [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane.

What is the SMILES notation for [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane?

The canonical SMILES for [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane is C=S(C)(=O)N1CC=C(c2c[nH]c3cc(F)c(F)cc23)CC1.C=S(C)(=O)N1CC=C(c2c[nH]c3ccncc23)CC1.C=S(C)(=O)N1CC=C(c2c[nH]c3cnccc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3ccncc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cnccc23)CC1.

What is the InChIKey of [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane?

The InChIKey is HRUCQNVYHXUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2OS.C14H19N3OS.C14H17N3OS.C14H19N3OS.C14H17N3OS/c1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-14(17)13(16)7-11(12)15;2*1-19(2,18)17-7-4-11(5-8-17)12-10-16-14-3-6-15-9-13(12)14;2*1-19(2,18)17-7-4-11(5-8-17)13-9-16-14-10-15-6-3-12(13)14/h3,7-9,18H,1,4-6H2,2H3;3,6,9-11,16H,1,4-5,7-8H2,2H3;3-4,6,9-10,16H,1,5,7-8H2,2H3;3,6,9-11,16H,1,4-5,7-8H2,2H3;3-4,6,9-10,16H,1,5,7-8H2,2H3.

What are the key properties of [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane?

[4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane has a molecular weight of 1415.91 g/mol, XLogP of 10.63, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5,6-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane;methyl-methylidene-oxo-[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]-λ6-sulfane is sourced from PubChem (CID 158568522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).