(1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid

C90H95F2N7O17 — CID 163820134

About (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid

(1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid (PubChem CID 163820134) has the molecular formula C90H95F2N7O17 and a molecular weight of 1584.78 g/mol. Its IUPAC name is (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid
• PubChem CID: 163820134
• Molecular Formula: C90H95F2N7O17
• Molecular Weight: 1584.78 g/mol
• Exact Mass: 1583.68
• IUPAC Name: (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCC3=CC=NC3)c3cc(F)ccc32)cc(OC)c1CC(=O)O.COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccco3)c3cc(F)ccc32)ccc1NCC(=O)OC1CN(C)CCN1C.COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)C2Cc1cc(OC)c(CC(=O)O)c(OC)c1
• InChI: InChI=1S/C33H37FN4O5.C29H31NO7.C28H27FN2O5/c1-21-26(25-9-8-23(34)16-28(25)27(21)17-31(39)36-18-24-6-5-13-42-24)14-22-7-10-29(30(15-22)41-4)35-19-33(40)43-32-20-37(2)11-12-38(32)3;1-17-22(10-18-11-26(35-3)25(15-29(32)33)27(12-18)36-4)21-8-7-19(34-2)13-24(21)23(17)14-28(31)30-16-20-6-5-9-37-20;1-16-21(8-18-9-25(35-2)24(13-28(33)34)26(10-18)36-3)20-5-4-19(29)11-23(20)22(16)12-27(32)31-15-17-6-7-30-14-17/h5-10,13-16,32,35H,11-12,17-20H2,1-4H3,(H,36,39);5-9,11-13,22H,10,14-16H2,1-4H3,(H,30,31)(H,32,33);4-11H,12-15H2,1-3H3,(H,31,32)(H,33,34)/b26-14-;;21-8-
• InChIKey: NUQQYIAFBWNLSL-PWJGQDGHSA-N
• XLogP: 13.69
• TPSA: 300.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1584.78
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid?

The IUPAC name of (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid (CID 163820134) is (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid.

What is the SMILES notation for (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid?

The canonical SMILES for (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid is COc1cc(/C=C2/C(C)=C(CC(=O)NCC3=CC=NC3)c3cc(F)ccc32)cc(OC)c1CC(=O)O.COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccco3)c3cc(F)ccc32)ccc1NCC(=O)OC1CN(C)CCN1C.COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)C2Cc1cc(OC)c(CC(=O)O)c(OC)c1.

What is the InChIKey of (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid?

The InChIKey is NUQQYIAFBWNLSL-PWJGQDGHSA-N. The full InChI is InChI=1S/C33H37FN4O5.C29H31NO7.C28H27FN2O5/c1-21-26(25-9-8-23(34)16-28(25)27(21)17-31(39)36-18-24-6-5-13-42-24)14-22-7-10-29(30(15-22)41-4)35-19-33(40)43-32-20-37(2)11-12-38(32)3;1-17-22(10-18-11-26(35-3)25(15-29(32)33)27(12-18)36-4)21-8-7-19(34-2)13-24(21)23(17)14-28(31)30-16-20-6-5-9-37-20;1-16-21(8-18-9-25(35-2)24(13-28(33)34)26(10-18)36-3)20-5-4-19(29)11-23(20)22(16)12-27(32)31-15-17-6-7-30-14-17/h5-10,13-16,32,35H,11-12,17-20H2,1-4H3,(H,36,39);5-9,11-13,22H,10,14-16H2,1-4H3,(H,30,31)(H,32,33);4-11H,12-15H2,1-3H3,(H,31,32)(H,33,34)/b26-14-;;21-8-.

What are the key properties of (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid?

(1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid has a molecular weight of 1584.78 g/mol, XLogP of 13.69, 30 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1,4-dimethylpiperazin-2-yl) 2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2-methoxyanilino]acetate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(2H-pyrrol-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]acetic acid;2-[4-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methyl-1H-inden-1-yl]methyl]-2,6-dimethoxyphenyl]acetic acid is sourced from PubChem (CID 163820134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).