2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C89H104F9N13O8S2 — CID 158123420

About 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 158123420) has the molecular formula C89H104F9N13O8S2 and a molecular weight of 1719.01 g/mol. Its IUPAC name is 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 158123420
• Molecular Formula: C89H104F9N13O8S2
• Molecular Weight: 1719.01 g/mol
• Exact Mass: 1717.74
• IUPAC Name: 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F.Cc1cc(NS(=O)(=O)c2ccc(NCC#Cc3cc4c(NC5CCN(CCO)CC5)cccc4n3CC(F)(F)F)cc2)no1
• InChI: InChI=1S/C30H33F3N6O4S.C30H37F3N4O.C29H34F3N3O3S/c1-21-18-29(36-43-21)37-44(41,42)25-9-7-22(8-10-25)34-13-3-4-24-19-26-27(35-23-11-14-38(15-12-23)16-17-40)5-2-6-28(26)39(24)20-30(31,32)33;1-29(2,3)21-11-12-26(28(18-21)38-5)34-15-7-8-23-19-24-25(35-22-13-16-36(4)17-14-22)9-6-10-27(24)37(23)20-30(31,32)33;1-28(2,3)20-10-11-25(27(17-20)38-4)33-14-6-7-22-18-23-24(34-21-12-15-39(36,37)16-13-21)8-5-9-26(23)35(22)19-29(30,31)32/h2,5-10,18-19,23,34-35,40H,11-17,20H2,1H3,(H,36,37);6,9-12,18-19,22,34-35H,13-17,20H2,1-5H3;5,8-11,17-18,21,33-34H,12-16,19H2,1-4H3
• InChIKey: FRWIWIGUEUXELU-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 238.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1719.01
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 158123420) is 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F.Cc1cc(NS(=O)(=O)c2ccc(NCC#Cc3cc4c(NC5CCN(CCO)CC5)cccc4n3CC(F)(F)F)cc2)no1.

What is the InChIKey of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is FRWIWIGUEUXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O4S.C30H37F3N4O.C29H34F3N3O3S/c1-21-18-29(36-43-21)37-44(41,42)25-9-7-22(8-10-25)34-13-3-4-24-19-26-27(35-23-11-14-38(15-12-23)16-17-40)5-2-6-28(26)39(24)20-30(31,32)33;1-29(2,3)21-11-12-26(28(18-21)38-5)34-15-7-8-23-19-24-25(35-22-13-16-36(4)17-14-22)9-6-10-27(24)37(23)20-30(31,32)33;1-28(2,3)20-10-11-25(27(17-20)38-4)33-14-6-7-22-18-23-24(34-21-12-15-39(36,37)16-13-21)8-5-9-26(23)35(22)19-29(30,31)32/h2,5-10,18-19,23,34-35,40H,11-17,20H2,1H3,(H,36,37);6,9-12,18-19,22,34-35H,13-17,20H2,1-5H3;5,8-11,17-18,21,33-34H,12-16,19H2,1-4H3.

What are the key properties of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 1719.01 g/mol, XLogP of 17.07, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;4-[3-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 158123420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).