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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide

C74H90Cl2F5N13O7S5 — CID 157448011

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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide

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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 157448011) has the molecular formula C74H90Cl2F5N13O7S5 and a molecular weight of 1599.85 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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide.

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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide
• PubChem CID: 157448011
• Molecular Formula: C74H90Cl2F5N13O7S5
• Molecular Weight: 1599.85 g/mol
• Exact Mass: 1597.50
• 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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide
• SMILES: C=S(C)(=O)N1CC=C(c2c[nH]c3cc(F)c(Cl)cc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cc(F)c(Cl)cc23)CC1.C=S(N)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
• InChI: InChI=1S/C15H18ClFN2OS.C15H16ClFN2OS.C15H20FN3O2S.C15H18FN3O2S.C14H18FN3OS/c2*1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-14(17)13(16)7-11(12)15;2*1-18(2)22(20,21)19-7-5-11(6-8-19)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/h7-10,18H,1,3-6H2,2H3;3,7-9,18H,1,4-6H2,2H3;3-4,9-11,17H,5-8H2,1-2H3;3-5,9-10,17H,6-8H2,1-2H3;2-3,8-10,17H,1,4-7H2,(H2,16,19)
• InChIKey: BSLMFQQSLHOBHL-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 247.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.85
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide?

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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide (CID 157448011) 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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide.

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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide?

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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide is C=S(C)(=O)N1CC=C(c2c[nH]c3cc(F)c(Cl)cc23)CC1.C=S(C)(=O)N1CCC(c2c[nH]c3cc(F)c(Cl)cc23)CC1.C=S(N)(=O)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1.CN(C)S(=O)(=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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide?

The InChIKey is BSLMFQQSLHOBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2OS.C15H16ClFN2OS.C15H20FN3O2S.C15H18FN3O2S.C14H18FN3OS/c2*1-21(2,20)19-5-3-10(4-6-19)12-9-18-15-8-14(17)13(16)7-11(12)15;2*1-18(2)22(20,21)19-7-5-11(6-8-19)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/h7-10,18H,1,3-6H2,2H3;3,7-9,18H,1,4-6H2,2H3;3-4,9-11,17H,5-8H2,1-2H3;3-5,9-10,17H,6-8H2,1-2H3;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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide?

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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 1599.85 g/mol, XLogP of 13.20, 12 rotatable bonds, 6 hydrogen bond donors, and 7 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-(5-chloro-6-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide;4-(6-fluoro-1H-indol-3-yl)-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 157448011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).