tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline

C97H119F9IN15O16S3 — CID 167657659

About tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline (PubChem CID 167657659) has the molecular formula C97H119F9IN15O16S3 and a molecular weight of 2145.19 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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline
• PubChem CID: 167657659
• Molecular Formula: C97H119F9IN15O16S3
• Molecular Weight: 2145.19 g/mol
• Exact Mass: 2143.70
• 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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline
• SMILES: C#CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1OC.CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1CC(F)(F)F.COc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C34H42F3N5O6S.C29H34F3N5O4S.C20H25F3IN3O2.C14H18N2O4S/c1-33(2,3)48-32(43)40-15-12-24(13-16-40)39-28-8-5-9-30-27(28)21-25(42(30)23-34(35,36)37)7-6-14-38-29-11-10-26(22-31(29)46-4)49(44,45)41-17-19-47-20-18-41;1-40-28-19-23(42(38,39)36-14-16-41-17-15-36)7-8-26(28)34-11-3-4-22-18-24-25(35-21-9-12-33-13-10-21)5-2-6-27(24)37(22)20-29(30,31)32;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;1-3-6-15-13-5-4-12(11-14(13)19-2)21(17,18)16-7-9-20-10-8-16/h5,8-11,21-22,24,38-39H,12-20,23H2,1-4H3;2,5-8,18-19,21,33-35H,9-17,20H2,1H3;4-6,11,13,25H,7-10,12H2,1-3H3;1,4-5,11,15H,6-10H2,2H3
• InChIKey: RMORXVSBJCHLEM-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 325.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.19
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline (CID 167657659) is tert-butyl 4-[[2-iodo-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline is C#CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1OC.CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2cc(I)n3CC(F)(F)F)CC1.COc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cccc2n1CC(F)(F)F.COc1cc(S(=O)(=O)N2CCOCC2)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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline?

The InChIKey is RMORXVSBJCHLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N5O6S.C29H34F3N5O4S.C20H25F3IN3O2.C14H18N2O4S/c1-33(2,3)48-32(43)40-15-12-24(13-16-40)39-28-8-5-9-30-27(28)21-25(42(30)23-34(35,36)37)7-6-14-38-29-11-10-26(22-31(29)46-4)49(44,45)41-17-19-47-20-18-41;1-40-28-19-23(42(38,39)36-14-16-41-17-15-36)7-8-26(28)34-11-3-4-22-18-24-25(35-21-9-12-33-13-10-21)5-2-6-27(24)37(22)20-29(30,31)32;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;1-3-6-15-13-5-4-12(11-14(13)19-2)21(17,18)16-7-9-20-10-8-16/h5,8-11,21-22,24,38-39H,12-20,23H2,1-4H3;2,5-8,18-19,21,33-35H,9-17,20H2,1H3;4-6,11,13,25H,7-10,12H2,1-3H3;1,4-5,11,15H,6-10H2,2H3.

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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline has a molecular weight of 2145.19 g/mol, XLogP of 15.75, 24 rotatable bonds, 7 hydrogen bond donors, and 26 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-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate;2-[3-(2-methoxy-4-morpholin-4-ylsulfonylanilino)prop-1-ynyl]-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)indol-4-amine;2-methoxy-4-morpholin-4-ylsulfonyl-N-prop-2-ynylaniline is sourced from PubChem (CID 167657659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).