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

IUPAC4-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
SMILESCc1cc2c(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
InChIInChI=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
InChIKeyIKYKPLOSPMNBTH-XXJQFVSBSA-N
MW1188.54 g/mol
LogP15.00
Rot. Bonds7

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 Name4-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 CID158729802
Molecular FormulaC60H70F5N9O3S4
Molecular Weight1188.54 g/mol
Exact Mass1187.44
IUPAC Name4-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
SMILESCc1cc2c(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
InChIInChI=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
InChIKeyIKYKPLOSPMNBTH-XXJQFVSBSA-N
XLogP15.00
TPSA204.36 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.54
LogP ≤ 515.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).