(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride

C49H61ClF9IN4O10 — CID 158500712

About (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride

(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride (PubChem CID 158500712) has the molecular formula C49H61ClF9IN4O10 and a molecular weight of 1199.38 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride
• PubChem CID: 158500712
• Molecular Formula: C49H61ClF9IN4O10
• Molecular Weight: 1199.38 g/mol
• Exact Mass: 1198.30
• IUPAC Name: (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride
• SMILES: CC(C)O.CI.COc1cccc(OCC(F)(F)C(C)F)c1.Cl.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.NCCc1c[nH]c2cc(F)ccc12.O=C(O)[C@@H](O)[C@H](O)C(=O)O
• InChI: InChI=1S/C20H19F5N2O.C11H13F3O2.C10H11FN2.C4H6O6.C3H8O.CH3I.ClH/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;1-8(12)11(13,14)7-16-10-5-3-4-9(6-10)15-2;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;5-1(3(7)8)2(6)4(9)10;1-3(2)4;1-2;/h1-5,8-9,11,19,26-27H,6-7,10,12H2;3-6,8H,7H2,1-2H3;1-2,5-6,13H,3-4,12H2;1-2,5-6H,(H,7,8)(H,9,10);3-4H,1-2H3;1H3;1H/t;;;1-,2-;;;/m...0.../s1
• InChIKey: XLXPADPPKYCHKT-GYSOKFEXSA-N
• XLogP: 9.53
• TPSA: 232.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.38
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride?

The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride (CID 158500712) is (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride.

What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride?

The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride is CC(C)O.CI.COc1cccc(OCC(F)(F)C(C)F)c1.Cl.Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1.NCCc1c[nH]c2cc(F)ccc12.O=C(O)[C@@H](O)[C@H](O)C(=O)O.

What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride?

The InChIKey is XLXPADPPKYCHKT-GYSOKFEXSA-N. The full InChI is InChI=1S/C20H19F5N2O.C11H13F3O2.C10H11FN2.C4H6O6.C3H8O.CH3I.ClH/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23;1-8(12)11(13,14)7-16-10-5-3-4-9(6-10)15-2;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;5-1(3(7)8)2(6)4(9)10;1-3(2)4;1-2;/h1-5,8-9,11,19,26-27H,6-7,10,12H2;3-6,8H,7H2,1-2H3;1-2,5-6,13H,3-4,12H2;1-2,5-6H,(H,7,8)(H,9,10);3-4H,1-2H3;1H3;1H/t;;;1-,2-;;;/m...0.../s1.

What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride?

(2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride has a molecular weight of 1199.38 g/mol, XLogP of 9.53, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-dihydroxybutanedioic acid;2-(6-fluoro-1H-indol-3-yl)ethanamine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;iodomethane;1-methoxy-3-(2,2,3-trifluorobutoxy)benzene;propan-2-ol;hydrochloride is sourced from PubChem (CID 158500712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).