4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane

C₆₀H₇₀F₅N₉O₃S₄ — CID 158729802

About 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane

4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane (PubChem CID 158729802) has the molecular formula C₆₀H₇₀F₅N₉O₃S₄ and a molecular weight of 1188.54 g/mol. Its IUPAC name is 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane.

Molecular Properties

• Compound Name: 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane
• PubChem CID: 158729802
• Molecular Formula: C₆₀H₇₀F₅N₉O₃S₄
• Molecular Weight: 1188.54 g/mol
• Exact Mass: 1187.44
• IUPAC Name: 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane
• SMILES: Cc1cc2c(F)c(C#N)ccc2[nH]1.Cc1cc2c(F)c(C=N[S@@](=O)C(C)(C)C)ccc2[nH]1.Cc1cc2c(F)c(C=O)ccc2[nH]1.Cc1cc2c(F)c([C@@H](C)N)ccc2[nH]1.Cc1cc2c(F)c([C@@H](C)N[S@@](=O)C(C)(C)C)ccc2[nH]1.S.S
• InChI: InChI=1S/C15H21FN2OS.C14H17FN2OS.C11H13FN2.C10H7FN2.C10H8FNO.2H2S/c1-9-8-12-13(17-9)7-6-11(14(12)16)10(2)18-20(19)15(3,4)5;1-9-7-11-12(17-9)6-5-10(13(11)15)8-16-19(18)14(2,3)4;1-6-5-9-10(14-6)4-3-8(7(2)13)11(9)12;1-6-4-8-9(13-6)3-2-7(5-12)10(8)11;1-6-4-8-9(12-6)3-2-7(5-13)10(8)11;;/h6-8,10,17-18H,1-5H3;5-8,17H,1-4H3;3-5,7,14H,13H2,1-2H3;2-4,13H,1H3;2-5,12H,1H3;2*1H2/t10-,20+;19-;7-;;;;/m101..../s1
• InChIKey: IKYKPLOSPMNBTH-XXJQFVSBSA-N
• XLogP: 15.00
• TPSA: 204.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.54
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane?

The IUPAC name of 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane (CID 158729802) is 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane.

What is the SMILES notation for 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane?

The canonical SMILES for 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane is Cc1cc2c(F)c(C#N)ccc2[nH]1.Cc1cc2c(F)c(C=N[S@@](=O)C(C)(C)C)ccc2[nH]1.Cc1cc2c(F)c(C=O)ccc2[nH]1.Cc1cc2c(F)c([C@@H](C)N)ccc2[nH]1.Cc1cc2c(F)c([C@@H](C)N[S@@](=O)C(C)(C)C)ccc2[nH]1.S.S.

What is the InChIKey of 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane?

The InChIKey is IKYKPLOSPMNBTH-XXJQFVSBSA-N. The full InChI is InChI=1S/C15H21FN2OS.C14H17FN2OS.C11H13FN2.C10H7FN2.C10H8FNO.2H2S/c1-9-8-12-13(17-9)7-6-11(14(12)16)10(2)18-20(19)15(3,4)5;1-9-7-11-12(17-9)6-5-10(13(11)15)8-16-19(18)14(2,3)4;1-6-5-9-10(14-6)4-3-8(7(2)13)11(9)12;1-6-4-8-9(13-6)3-2-7(5-12)10(8)11;1-6-4-8-9(12-6)3-2-7(5-13)10(8)11;;/h6-8,10,17-18H,1-5H3;5-8,17H,1-4H3;3-5,7,14H,13H2,1-2H3;2-4,13H,1H3;2-5,12H,1H3;2*1H2/t10-,20+;19-;7-;;;;/m101..../s1.

What are the key properties of 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane?

4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane has a molecular weight of 1188.54 g/mol, XLogP of 15.00, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-methyl-1H-indole-5-carbaldehyde;4-fluoro-2-methyl-1H-indole-5-carbonitrile;(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethanamine;(S)-N-[(1R)-1-(4-fluoro-2-methyl-1H-indol-5-yl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(4-fluoro-2-methyl-1H-indol-5-yl)methylidene]-2-methylpropane-2-sulfinamide;sulfane is sourced from PubChem (CID 158729802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158729802 — identifiers, structure, computed properties (public domain)

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