[4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate

C33H37FN4O5 — CID 134247474

About [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate

[4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 134247474) has the molecular formula C33H37FN4O5 and a molecular weight of 588.68 g/mol. Its IUPAC name is [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 134247474
• Molecular Formula: C33H37FN4O5
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.27
• IUPAC Name: [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
• SMILES: COc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1OC(=O)N1CCN(C)CC1
• InChI: InChI=1S/C33H37FN4O5/c1-21-26(25-9-8-23(34)18-28(25)27(21)19-31(39)35-20-24-7-6-10-37(24)3)15-22-16-29(41-4)32(30(17-22)42-5)43-33(40)38-13-11-36(2)12-14-38/h6-10,15-18H,11-14,19-20H2,1-5H3,(H,35,39)
• InChIKey: JMWVPRFDGGKSSY-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate (CID 134247474) is [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate is COc1cc(C=C2C(C)=C(CC(=O)NCc3cccn3C)c3cc(F)ccc32)cc(OC)c1OC(=O)N1CCN(C)CC1.

What is the InChIKey of [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The InChIKey is JMWVPRFDGGKSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5/c1-21-26(25-9-8-23(34)18-28(25)27(21)19-31(39)35-20-24-7-6-10-37(24)3)15-22-16-29(41-4)32(30(17-22)42-5)43-33(40)38-13-11-36(2)12-14-38/h6-10,15-18H,11-14,19-20H2,1-5H3,(H,35,39).

What are the key properties of [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

[4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 588.68 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134247474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).