2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone

C87H99F12N11O8 — CID 159506737

About 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone

2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone (PubChem CID 159506737) has the molecular formula C87H99F12N11O8 and a molecular weight of 1654.79 g/mol. Its IUPAC name is 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone
• PubChem CID: 159506737
• Molecular Formula: C87H99F12N11O8
• Molecular Weight: 1654.79 g/mol
• Exact Mass: 1653.75
• IUPAC Name: 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone
• SMILES: COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F
• InChI: InChI=1S/C31H39F4N5O3.C29H33F4N3O2.C27H27F4N3O3/c1-30(2,3)29-15-28(43-4)26(16-37-29)36-9-5-6-22-14-24-25(12-20(32)13-27(24)40(22)19-31(33,34)35)38-21-7-10-39(11-8-21)17-23(42)18-41;1-28(2,3)19-7-8-24(27(14-19)37-4)34-11-5-6-22-17-23-25(35-21-9-12-38-13-10-21)15-20(30)16-26(23)36(22)18-29(31,32)33;1-17(35)18-5-6-23(26(12-18)36-2)32-9-3-4-21-15-22-24(33-20-7-10-37-11-8-20)13-19(28)14-25(22)34(21)16-27(29,30)31/h12-16,21,23,36,38,41-42H,7-11,17-19H2,1-4H3;7-8,14-17,21,34-35H,9-13,18H2,1-4H3;5-6,12-15,20,32-33H,7-11,16H2,1-2H3
• InChIKey: MABVDYMADFPHBU-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 206.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.79
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?

The IUPAC name of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone (CID 159506737) is 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?

The canonical SMILES for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone is COc1cc(C(C)(C)C)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)(C)C)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cc(F)cc2n1CC(F)(F)F.COc1cc(C(C)=O)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?

The InChIKey is MABVDYMADFPHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4N5O3.C29H33F4N3O2.C27H27F4N3O3/c1-30(2,3)29-15-28(43-4)26(16-37-29)36-9-5-6-22-14-24-25(12-20(32)13-27(24)40(22)19-31(33,34)35)38-21-7-10-39(11-8-21)17-23(42)18-41;1-28(2,3)19-7-8-24(27(14-19)37-4)34-11-5-6-22-17-23-25(35-21-9-12-38-13-10-21)15-20(30)16-26(23)36(22)18-29(31,32)33;1-17(35)18-5-6-23(26(12-18)36-2)32-9-3-4-21-15-22-24(33-20-7-10-37-11-8-20)13-19(28)14-25(22)34(21)16-27(29,30)31/h12-16,21,23,36,38,41-42H,7-11,17-19H2,1-4H3;7-8,14-17,21,34-35H,9-13,18H2,1-4H3;5-6,12-15,20,32-33H,7-11,16H2,1-2H3.

What are the key properties of 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone?

2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone has a molecular weight of 1654.79 g/mol, XLogP of 17.05, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butyl-2-methoxyanilino)prop-1-ynyl]-6-fluoro-N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;3-[4-[[2-[3-[(6-tert-butyl-4-methoxy-3-pyridinyl)amino]prop-1-ynyl]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol;1-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 159506737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).