(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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate

C91H118F9I2N11O17S2 — CID 167570273

IUPAC(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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.CCC(=O)OC(=O)CC.CCC(=O)O[C@H](COC)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.CCC(=O)O[C@H](COC)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COC[C@@H](O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1
InChIInChI=1S/C33H41F3N4O6S.C22H29F3IN3O3.C19H25F3IN3O2.C11H13NO3S.C6H10O3/c1-5-32(41)46-25(21-44-2)20-39-16-13-23(14-17-39)38-28-9-6-10-30-27(28)18-24(40(30)22-33(34,35)36)8-7-15-37-29-12-11-26(47(4,42)43)19-31(29)45-3;1-3-21(30)32-16(13-31-2)12-28-9-7-15(8-10-28)27-18-5-4-6-19-17(18)11-20(26)29(19)14-22(23,24)25;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;1-3-5(7)9-6(8)4-2/h6,9-12,18-19,23,25,37-38H,5,13-17,20-22H2,1-4H3;4-6,11,15-16,27H,3,7-10,12-14H2,1-2H3;2-4,9,13-14,24,27H,5-8,10-12H2,1H3;1,5-6,8,12H,7H2,2-3H3;3-4H2,1-2H3/t25-;16-;14-;;/m000../s1
InChIKeyFUSOSIGIGIOPHZ-KKEWIKSCSA-N
MW2126.93 g/mol
LogP15.29
Rot. Bonds35

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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate

(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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate (PubChem CID 167570273) has the molecular formula C91H118F9I2N11O17S2 and a molecular weight of 2126.93 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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate.

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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate
PubChem CID167570273
Molecular FormulaC91H118F9I2N11O17S2
Molecular Weight2126.93 g/mol
Exact Mass2125.61
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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.CCC(=O)OC(=O)CC.CCC(=O)O[C@H](COC)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.CCC(=O)O[C@H](COC)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COC[C@@H](O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1
InChIInChI=1S/C33H41F3N4O6S.C22H29F3IN3O3.C19H25F3IN3O2.C11H13NO3S.C6H10O3/c1-5-32(41)46-25(21-44-2)20-39-16-13-23(14-17-39)38-28-9-6-10-30-27(28)18-24(40(30)22-33(34,35)36)8-7-15-37-29-12-11-26(47(4,42)43)19-31(29)45-3;1-3-21(30)32-16(13-31-2)12-28-9-7-15(8-10-28)27-18-5-4-6-19-17(18)11-20(26)29(19)14-22(23,24)25;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;1-3-5(7)9-6(8)4-2/h6,9-12,18-19,23,25,37-38H,5,13-17,20-22H2,1-4H3;4-6,11,15-16,27H,3,7-10,12-14H2,1-2H3;2-4,9,13-14,24,27H,5-8,10-12H2,1H3;1,5-6,8,12H,7H2,2-3H3;3-4H2,1-2H3/t25-;16-;14-;;/m000../s1
InChIKeyFUSOSIGIGIOPHZ-KKEWIKSCSA-N
XLogP15.29
TPSA315.29 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002126.93
LogP ≤ 515.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

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'}

Analyze (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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate with MolForge

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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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate?
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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate (CID 167570273) 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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate.
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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate?
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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate is C#CCNc1ccc(S(C)(=O)=O)cc1OC.CCC(=O)OC(=O)CC.CCC(=O)O[C@H](COC)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.CCC(=O)O[C@H](COC)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COC[C@@H](O)CN1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.
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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate?
The InChIKey is FUSOSIGIGIOPHZ-KKEWIKSCSA-N. The full InChI is InChI=1S/C33H41F3N4O6S.C22H29F3IN3O3.C19H25F3IN3O2.C11H13NO3S.C6H10O3/c1-5-32(41)46-25(21-44-2)20-39-16-13-23(14-17-39)38-28-9-6-10-30-27(28)18-24(40(30)22-33(34,35)36)8-7-15-37-29-12-11-26(47(4,42)43)19-31(29)45-3;1-3-21(30)32-16(13-31-2)12-28-9-7-15(8-10-28)27-18-5-4-6-19-17(18)11-20(26)29(19)14-22(23,24)25;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;1-3-5(7)9-6(8)4-2/h6,9-12,18-19,23,25,37-38H,5,13-17,20-22H2,1-4H3;4-6,11,15-16,27H,3,7-10,12-14H2,1-2H3;2-4,9,13-14,24,27H,5-8,10-12H2,1H3;1,5-6,8,12H,7H2,2-3H3;3-4H2,1-2H3/t25-;16-;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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate?
(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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate has a molecular weight of 2126.93 g/mol, XLogP of 15.29, 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] propanoate;[(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] propanoate;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline;propanoyl propanoate is sourced from PubChem (CID 167570273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).