(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate

C95H126F9I2N11O17S2 — CID 167632660

About (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate

(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate (PubChem CID 167632660) has the molecular formula C95H126F9I2N11O17S2 and a molecular weight of 2183.04 g/mol. Its IUPAC name is (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate.

Molecular Properties

• Compound Name: (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate
• PubChem CID: 167632660
• Molecular Formula: C95H126F9I2N11O17S2
• Molecular Weight: 2183.04 g/mol
• Exact Mass: 2181.67
• IUPAC Name: (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate
• SMILES: C#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(C)C(=O)OC(=O)C(C)C.COC[C@@H](O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COC[C@H](CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1)OC(=O)C(C)C.COC[C@H](CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1)OC(=O)C(C)C
• InChI: InChI=1S/C34H43F3N4O6S.C23H31F3IN3O3.C19H25F3IN3O2.C11H13NO3S.C8H14O3/c1-23(2)33(42)47-26(21-45-3)20-40-16-13-24(14-17-40)39-29-9-6-10-31-28(29)18-25(41(31)22-34(35,36)37)8-7-15-38-30-12-11-27(48(5,43)44)19-32(30)46-4;1-15(2)22(31)33-17(13-32-3)12-29-9-7-16(8-10-29)28-19-5-4-6-20-18(19)11-21(27)30(20)14-23(24,25)26;1-28-11-14(27)10-25-7-5-13(6-8-25)24-16-3-2-4-17-15(16)9-18(23)26(17)12-19(20,21)22;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-5(2)7(9)11-8(10)6(3)4/h6,9-12,18-19,23-24,26,38-39H,13-17,20-22H2,1-5H3;4-6,11,15-17,28H,7-10,12-14H2,1-3H3;2-4,9,13-14,24,27H,5-8,10-12H2,1H3;1,5-6,8,12H,7H2,2-3H3;5-6H,1-4H3/t26-;17-;14-;;/m000../s1
• InChIKey: OAHLTXJWJXCKEF-MOYKBPTKSA-N
• XLogP: 16.27
• TPSA: 315.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2183.04
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate?

The IUPAC name of (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate (CID 167632660) is (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate.

What is the SMILES notation for (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate?

The canonical SMILES for (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate is C#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(C)C(=O)OC(=O)C(C)C.COC[C@@H](O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COC[C@H](CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1)OC(=O)C(C)C.COC[C@H](CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1)OC(=O)C(C)C.

What is the InChIKey of (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate?

The InChIKey is OAHLTXJWJXCKEF-MOYKBPTKSA-N. The full InChI is InChI=1S/C34H43F3N4O6S.C23H31F3IN3O3.C19H25F3IN3O2.C11H13NO3S.C8H14O3/c1-23(2)33(42)47-26(21-45-3)20-40-16-13-24(14-17-40)39-29-9-6-10-31-28(29)18-25(41(31)22-34(35,36)37)8-7-15-38-30-12-11-27(48(5,43)44)19-32(30)46-4;1-15(2)22(31)33-17(13-32-3)12-29-9-7-16(8-10-29)28-19-5-4-6-20-18(19)11-21(27)30(20)14-23(24,25)26;1-28-11-14(27)10-25-7-5-13(6-8-25)24-16-3-2-4-17-15(16)9-18(23)26(17)12-19(20,21)22;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-5(2)7(9)11-8(10)6(3)4/h6,9-12,18-19,23-24,26,38-39H,13-17,20-22H2,1-5H3;4-6,11,15-17,28H,7-10,12-14H2,1-3H3;2-4,9,13-14,24,27H,5-8,10-12H2,1H3;1,5-6,8,12H,7H2,2-3H3;5-6H,1-4H3/t26-;17-;14-;;/m000../s1.

What are the key properties of (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate?

(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate has a molecular weight of 2183.04 g/mol, XLogP of 16.27, 35 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;[(2S)-1-[4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-yl] 2-methylpropanoate;[(2S)-1-methoxy-3-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-yl] 2-methylpropanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;2-methylpropanoyl 2-methylpropanoate is sourced from PubChem (CID 167632660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).