2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate

C100H111BF3N9O17 — CID 163544357

About 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate

2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate (PubChem CID 163544357) has the molecular formula C100H111BF3N9O17 and a molecular weight of 1778.84 g/mol. Its IUPAC name is 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate
• PubChem CID: 163544357
• Molecular Formula: C100H111BF3N9O17
• Molecular Weight: 1778.84 g/mol
• Exact Mass: 1777.81
• IUPAC Name: 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1OCCB(O)O.COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1OCC(=O)NC1CCCCC1.COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1OCC(=O)OCCN1CCN(C)CC1
• InChI: InChI=1S/C36H41FN4O6.C35H38FN3O5.C29H32BFN2O6/c1-24-29(28-8-7-27(37)19-31(28)30(24)20-34(42)39-22-25-6-5-9-38-21-25)16-26-17-32(44-3)36(33(18-26)45-4)47-23-35(43)46-15-14-41-12-10-40(2)11-13-41;1-22-28(27-12-11-25(36)17-30(27)29(22)18-33(40)38-20-23-8-7-13-37-19-23)14-24-15-31(42-2)35(32(16-24)43-3)44-21-34(41)39-26-9-5-4-6-10-26;1-18-23(12-19-13-26(37-3)29(27(14-19)38-4)39-11-9-30(35)36)22-8-7-20(31)15-25(22)24(18)16-28(34)32-17-21-6-5-10-33(21)2/h5-9,16-19,21H,10-15,20,22-23H2,1-4H3,(H,39,42);7-8,11-17,19,26H,4-6,9-10,18,20-21H2,1-3H3,(H,38,40)(H,39,41);5-8,10,12-15,35-36H,9,11,16-17H2,1-4H3,(H,32,34)/b29-16-;28-14-;23-12-
• InChIKey: FDTGZRNIUSXTEQ-SHZWAYCRSA-N
• XLogP: 14.61
• TPSA: 303.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.84
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate?

The IUPAC name of 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate (CID 163544357) is 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate.

What is the SMILES notation for 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate?

The canonical SMILES for 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1OCCB(O)O.COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1OCC(=O)NC1CCCCC1.COc1cc(/C=C2/C(C)=C(CC(=O)NCc3cccnc3)c3cc(F)ccc32)cc(OC)c1OCC(=O)OCCN1CCN(C)CC1.

What is the InChIKey of 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate?

The InChIKey is FDTGZRNIUSXTEQ-SHZWAYCRSA-N. The full InChI is InChI=1S/C36H41FN4O6.C35H38FN3O5.C29H32BFN2O6/c1-24-29(28-8-7-27(37)19-31(28)30(24)20-34(42)39-22-25-6-5-9-38-21-25)16-26-17-32(44-3)36(33(18-26)45-4)47-23-35(43)46-15-14-41-12-10-40(2)11-13-41;1-22-28(27-12-11-25(36)17-30(27)29(22)18-33(40)38-20-23-8-7-13-37-19-23)14-24-15-31(42-2)35(32(16-24)43-3)44-21-34(41)39-26-9-5-4-6-10-26;1-18-23(12-19-13-26(37-3)29(27(14-19)38-4)39-11-9-30(35)36)22-8-7-20(31)15-25(22)24(18)16-28(34)32-17-21-6-5-10-33(21)2/h5-9,16-19,21H,10-15,20,22-23H2,1-4H3,(H,39,42);7-8,11-17,19,26H,4-6,9-10,18,20-21H2,1-3H3,(H,38,40)(H,39,41);5-8,10,12-15,35-36H,9,11,16-17H2,1-4H3,(H,32,34)/b29-16-;28-14-;23-12-.

What are the key properties of 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate?

2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate has a molecular weight of 1778.84 g/mol, XLogP of 14.61, 35 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid;2-(4-methylpiperazin-1-yl)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate is sourced from PubChem (CID 163544357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).