tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline

C124H160F15I4N17O22S2 — CID 167577658

About tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline

tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline (PubChem CID 167577658) has the molecular formula C124H160F15I4N17O22S2 and a molecular weight of 3097.46 g/mol. Its IUPAC name is tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline
• PubChem CID: 167577658
• Molecular Formula: C124H160F15I4N17O22S2
• Molecular Weight: 3097.46 g/mol
• Exact Mass: 3095.73
• IUPAC Name: tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline
• SMILES: C#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(C)(C)OC(=O)N1CCC(=O)CC1.COCC(O)CN1CCC(Nc2c(OC)ccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2c(OC)ccc3c2cc(I)n3CC(F)(F)F)CC1.COCC1CO1.COc1ccc2c(cc(I)n2CC(F)(F)F)c1N.COc1ccc2c(cc(I)n2CC(F)(F)F)c1NC1CCN(C(=O)OC(C)(C)C)CC1.COc1ccc2c(cc(I)n2CC(F)(F)F)c1NC1CCNCC1
• InChI: InChI=1S/C31H39F3N4O6S.C21H27F3IN3O3.C20H27F3IN3O3.C16H19F3IN3O.C11H10F3IN2O.C11H13NO3S.C10H17NO3.C4H8O2/c1-42-19-23(39)18-37-14-11-21(12-15-37)36-30-25-16-22(38(20-31(32,33)34)27(25)9-10-28(30)43-2)6-5-13-35-26-8-7-24(45(4,40)41)17-29(26)44-3;1-20(2,3)31-19(29)27-9-7-13(8-10-27)26-18-14-11-17(25)28(12-21(22,23)24)15(14)5-6-16(18)30-4;1-29-11-14(28)10-26-7-5-13(6-8-26)25-19-15-9-18(24)27(12-20(21,22)23)16(15)3-4-17(19)30-2;1-24-13-3-2-12-11(8-14(20)23(12)9-16(17,18)19)15(13)22-10-4-6-21-7-5-10;1-18-8-3-2-7-6(10(8)16)4-9(15)17(7)5-11(12,13)14;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5-2-4-3-6-4/h7-10,16-17,21,23,35-36,39H,11-15,18-20H2,1-4H3;5-6,11,13,26H,7-10,12H2,1-4H3;3-4,9,13-14,25,28H,5-8,10-12H2,1-2H3;2-3,8,10,21-22H,4-7,9H2,1H3;2-4H,5,16H2,1H3;1,5-6,8,12H,7H2,2-3H3;4-7H2,1-3H3;4H,2-3H2,1H3
• InChIKey: GTGMTVMPDQVRKM-UHFFFAOYSA-N
• XLogP: 23.44
• TPSA: 431.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 36
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3097.46
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?

The IUPAC name of tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline (CID 167577658) is tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline.

What is the SMILES notation for tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?

The canonical SMILES for tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline is C#CCNc1ccc(S(C)(=O)=O)cc1OC.CC(C)(C)OC(=O)N1CCC(=O)CC1.COCC(O)CN1CCC(Nc2c(OC)ccc3c2cc(C#CCNc2ccc(S(C)(=O)=O)cc2OC)n3CC(F)(F)F)CC1.COCC(O)CN1CCC(Nc2c(OC)ccc3c2cc(I)n3CC(F)(F)F)CC1.COCC1CO1.COc1ccc2c(cc(I)n2CC(F)(F)F)c1N.COc1ccc2c(cc(I)n2CC(F)(F)F)c1NC1CCN(C(=O)OC(C)(C)C)CC1.COc1ccc2c(cc(I)n2CC(F)(F)F)c1NC1CCNCC1.

What is the InChIKey of tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?

The InChIKey is GTGMTVMPDQVRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O6S.C21H27F3IN3O3.C20H27F3IN3O3.C16H19F3IN3O.C11H10F3IN2O.C11H13NO3S.C10H17NO3.C4H8O2/c1-42-19-23(39)18-37-14-11-21(12-15-37)36-30-25-16-22(38(20-31(32,33)34)27(25)9-10-28(30)43-2)6-5-13-35-26-8-7-24(45(4,40)41)17-29(26)44-3;1-20(2,3)31-19(29)27-9-7-13(8-10-27)26-18-14-11-17(25)28(12-21(22,23)24)15(14)5-6-16(18)30-4;1-29-11-14(28)10-26-7-5-13(6-8-26)25-19-15-9-18(24)27(12-20(21,22)23)16(15)3-4-17(19)30-2;1-24-13-3-2-12-11(8-14(20)23(12)9-16(17,18)19)15(13)22-10-4-6-21-7-5-10;1-18-8-3-2-7-6(10(8)16)4-9(15)17(7)5-11(12,13)14;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5-2-4-3-6-4/h7-10,16-17,21,23,35-36,39H,11-15,18-20H2,1-4H3;5-6,11,13,26H,7-10,12H2,1-4H3;3-4,9,13-14,25,28H,5-8,10-12H2,1-2H3;2-3,8,10,21-22H,4-7,9H2,1H3;2-4H,5,16H2,1H3;1,5-6,8,12H,7H2,2-3H3;4-7H2,1-3H3;4H,2-3H2,1H3.

What are the key properties of tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline?

tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline has a molecular weight of 3097.46 g/mol, XLogP of 23.44, 36 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-iodo-5-methoxy-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-amine;1-[4-[[2-iodo-5-methoxy-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-3-methoxypropan-2-ol;1-methoxy-3-[4-[[5-methoxy-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol;2-(methoxymethyl)oxirane;2-methoxy-4-methylsulfonyl-N-prop-2-ynylaniline is sourced from PubChem (CID 167577658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).