1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline

C83H110F9I2N11O13S2 — CID 167572520

About 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline

1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline (PubChem CID 167572520) has the molecular formula C83H110F9I2N11O13S2 and a molecular weight of 1958.78 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline.

Molecular Properties

• Compound Name: 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline
• PubChem CID: 167572520
• Molecular Formula: C83H110F9I2N11O13S2
• Molecular Weight: 1958.78 g/mol
• Exact Mass: 1957.57
• IUPAC Name: 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline
• SMILES: C.C#CCNc1ccc(S(C)(=O)=O)cc1OC.COCC(O)CN1CCC(=O)CC1.COCC(O)CN1CCC(Nc2cccc3c2c(C)c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2c(C)c(I)n3CC(F)(F)F)CC1.Cc1c(I)n(CC(F)(F)F)c2cccc(N)c12
• InChI: InChI=1S/C31H39F3N4O5S.C20H27F3IN3O2.C11H10F3IN2.C11H13NO3S.C9H17NO3.CH4/c1-21-27(9-6-14-35-25-11-10-24(44(4,40)41)17-29(25)43-3)38(20-31(32,33)34)28-8-5-7-26(30(21)28)36-22-12-15-37(16-13-22)18-23(39)19-42-2;1-13-18-16(4-3-5-17(18)27(19(13)24)12-20(21,22)23)25-14-6-8-26(9-7-14)10-15(28)11-29-2;1-6-9-7(16)3-2-4-8(9)17(10(6)15)5-11(12,13)14;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-13-7-9(12)6-10-4-2-8(11)3-5-10;/h5,7-8,10-11,17,22-23,35-36,39H,12-16,18-20H2,1-4H3;3-5,14-15,25,28H,6-12H2,1-2H3;2-4H,5,16H2,1H3;1,5-6,8,12H,7H2,2-3H3;9,12H,2-7H2,1H3;1H4
• InChIKey: GCAUPBTXHDWUDU-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 290.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.78
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?

The IUPAC name of 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline (CID 167572520) is 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline.

What is the SMILES notation for 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?

The canonical SMILES for 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline is C.C#CCNc1ccc(S(C)(=O)=O)cc1OC.COCC(O)CN1CCC(=O)CC1.COCC(O)CN1CCC(Nc2cccc3c2c(C)c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2cccc3c2c(C)c(I)n3CC(F)(F)F)CC1.Cc1c(I)n(CC(F)(F)F)c2cccc(N)c12.

What is the InChIKey of 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?

The InChIKey is GCAUPBTXHDWUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O5S.C20H27F3IN3O2.C11H10F3IN2.C11H13NO3S.C9H17NO3.CH4/c1-21-27(9-6-14-35-25-11-10-24(44(4,40)41)17-29(25)43-3)38(20-31(32,33)34)28-8-5-7-26(30(21)28)36-22-12-15-37(16-13-22)18-23(39)19-42-2;1-13-18-16(4-3-5-17(18)27(19(13)24)12-20(21,22)23)25-14-6-8-26(9-7-14)10-15(28)11-29-2;1-6-9-7(16)3-2-4-8(9)17(10(6)15)5-11(12,13)14;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-13-7-9(12)6-10-4-2-8(11)3-5-10;/h5,7-8,10-11,17,22-23,35-36,39H,12-16,18-20H2,1-4H3;3-5,14-15,25,28H,6-12H2,1-2H3;2-4H,5,16H2,1H3;1,5-6,8,12H,7H2,2-3H3;9,12H,2-7H2,1H3;1H4.

What are the key properties of 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?

1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline has a molecular weight of 1958.78 g/mol, XLogP of 13.41, 27 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-3-methoxypropyl)piperidin-4-one;2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;methane;1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-methyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline is sourced from PubChem (CID 167572520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).