tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline

C91H101F9IN15O13S3 — CID 167569231

About tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline

tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline (PubChem CID 167569231) has the molecular formula C91H101F9IN15O13S3 and a molecular weight of 2006.99 g/mol. Its IUPAC name is tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline
• PubChem CID: 167569231
• Molecular Formula: C91H101F9IN15O13S3
• Molecular Weight: 2006.99 g/mol
• Exact Mass: 2005.58
• IUPAC Name: tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.[C-]#[N+]COc1cc(S(C)(=O)=O)ccc1NCC#C.[C-]#[N+]COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1CC(F)(F)F.[C-]#[N+]COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C32H36F3N5O5S.C27H28F3N5O3S.C20H25F3IN3O2.C12H12N2O3S/c1-31(2,3)45-30(41)39-16-13-22(14-17-39)38-26-9-6-10-28-25(26)18-23(40(28)20-32(33,34)35)8-7-15-37-27-12-11-24(46(5,42)43)19-29(27)44-21-36-4;1-31-18-38-26-16-21(39(2,36)37)8-9-24(26)33-12-4-5-20-15-22-23(34-19-10-13-32-14-11-19)6-3-7-25(22)35(20)17-27(28,29)30;1-19(2,3)29-18(28)26-9-7-13(8-10-26)25-15-5-4-6-16-14(15)11-17(24)27(16)12-20(21,22)23;1-4-7-14-11-6-5-10(18(3,15)16)8-12(11)17-9-13-2/h6,9-12,18-19,22,37-38H,13-17,20-21H2,1-3,5H3;3,6-9,15-16,19,32-34H,10-14,17-18H2,2H3;4-6,11,13,25H,7-10,12H2,1-3H3;1,5-6,8,14H,7,9H2,3H3
• InChIKey: FRKAQJOHKDBJHI-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 301.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.99
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline?

The IUPAC name of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline (CID 167569231) is tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline.

What is the SMILES notation for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline?

The canonical SMILES for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline is CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.[C-]#[N+]COc1cc(S(C)(=O)=O)ccc1NCC#C.[C-]#[N+]COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1CC(F)(F)F.[C-]#[N+]COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline?

The InChIKey is FRKAQJOHKDBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O5S.C27H28F3N5O3S.C20H25F3IN3O2.C12H12N2O3S/c1-31(2,3)45-30(41)39-16-13-22(14-17-39)38-26-9-6-10-28-25(26)18-23(40(28)20-32(33,34)35)8-7-15-37-27-12-11-24(46(5,42)43)19-29(27)44-21-36-4;1-31-18-38-26-16-21(39(2,36)37)8-9-24(26)33-12-4-5-20-15-22-23(34-19-10-13-32-14-11-19)6-3-7-25(22)35(20)17-27(28,29)30;1-19(2,3)29-18(28)26-9-7-13(8-10-26)25-15-5-4-6-16-14(15)11-17(24)27(16)12-20(21,22)23;1-4-7-14-11-6-5-10(18(3,15)16)8-12(11)17-9-13-2/h6,9-12,18-19,22,37-38H,13-17,20-21H2,1-3,5H3;3,6-9,15-16,19,32-34H,10-14,17-18H2,2H3;4-6,11,13,25H,7-10,12H2,1-3H3;1,5-6,8,14H,7,9H2,3H3.

What are the key properties of tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline?

tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline has a molecular weight of 2006.99 g/mol, XLogP of 17.64, 24 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-(isocyanomethoxy)-4-methylsulfonyl-N-prop-2-ynylaniline is sourced from PubChem (CID 167569231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).