[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate

C93H100FN7O18 — CID 157078014

About [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate

[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 157078014) has the molecular formula C93H100FN7O18 and a molecular weight of 1622.85 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 157078014
• Molecular Formula: C93H100FN7O18
• Molecular Weight: 1622.85 g/mol
• Exact Mass: 1621.71
• IUPAC Name: [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
• SMILES: CCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CC(=O)NCc3ccc[nH]3)c3cc(OC)ccc32)cc1OC.CCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc1OC.COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OC(=O)N2CCN(C)CC2)c(OC)c1
• InChI: InChI=1S/C33H37N3O7.C30H31FN2O5.C30H32N2O6/c1-21-26(25-9-8-23(39-3)18-28(25)27(21)19-31(37)34-20-24-7-6-14-42-24)15-22-16-29(40-4)32(30(17-22)41-5)43-33(38)36-12-10-35(2)11-13-36;1-6-29(35)38-30-26(36-4)13-19(14-27(30)37-5)12-23-18(2)24(25-15-20(31)9-10-22(23)25)16-28(34)32-17-21-8-7-11-33(21)3;1-6-29(34)38-30-26(36-4)13-19(14-27(30)37-5)12-23-18(2)24(25-15-21(35-3)9-10-22(23)25)16-28(33)32-17-20-8-7-11-31-20/h6-9,14-18H,10-13,19-20H2,1-5H3,(H,34,37);7-15H,6,16-17H2,1-5H3,(H,32,34);7-15,31H,6,16-17H2,1-5H3,(H,32,33)/b26-15-;2*23-12-
• InChIKey: ADEWRYYHNQVAFV-VXXXASEPSA-N
• XLogP: 16.01
• TPSA: 280.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.85
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate (CID 157078014) is [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate is CCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CC(=O)NCc3ccc[nH]3)c3cc(OC)ccc32)cc1OC.CCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc1OC.COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OC(=O)N2CCN(C)CC2)c(OC)c1.

What is the InChIKey of [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The InChIKey is ADEWRYYHNQVAFV-VXXXASEPSA-N. The full InChI is InChI=1S/C33H37N3O7.C30H31FN2O5.C30H32N2O6/c1-21-26(25-9-8-23(39-3)18-28(25)27(21)19-31(37)34-20-24-7-6-14-42-24)15-22-16-29(40-4)32(30(17-22)41-5)43-33(38)36-12-10-35(2)11-13-36;1-6-29(35)38-30-26(36-4)13-19(14-27(30)37-5)12-23-18(2)24(25-15-20(31)9-10-22(23)25)16-28(34)32-17-21-8-7-11-33(21)3;1-6-29(34)38-30-26(36-4)13-19(14-27(30)37-5)12-23-18(2)24(25-15-21(35-3)9-10-22(23)25)16-28(33)32-17-20-8-7-11-31-20/h6-9,14-18H,10-13,19-20H2,1-5H3,(H,34,37);7-15H,6,16-17H2,1-5H3,(H,32,34);7-15,31H,6,16-17H2,1-5H3,(H,32,33)/b26-15-;2*23-12-.

What are the key properties of [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1622.85 g/mol, XLogP of 16.01, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-oxo-2-(1H-pyrrol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]phenyl] propanoate;[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate;[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157078014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).