[(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

C30H38FN5O5 — CID 159936124

About [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

[(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (PubChem CID 159936124) has the molecular formula C30H38FN5O5 and a molecular weight of 567.66 g/mol. Its IUPAC name is [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
• PubChem CID: 159936124
• Molecular Formula: C30H38FN5O5
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.29
• IUPAC Name: [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
• SMILES: CC(C)Cn1c(Cn2cncc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)cc2cc(F)ccc21
• InChI: InChI=1S/C30H38FN5O5/c1-20(2)17-36-24(14-21-13-23(31)11-12-25(21)36)18-35-19-32-16-22(29(35)39)15-26(37)27(41-30(40)34(5)6)9-7-8-10-28(38)33(3)4/h8,10-14,16,19-20,27H,7,9,15,17-18H2,1-6H3/b10-8+/t27-/m0/s1
• InChIKey: OAGSRRBXCLPDLY-XATMQCHFSA-N
• XLogP: 3.64
• TPSA: 106.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (CID 159936124) is [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is CC(C)Cn1c(Cn2cncc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)cc2cc(F)ccc21.

What is the InChIKey of [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The InChIKey is OAGSRRBXCLPDLY-XATMQCHFSA-N. The full InChI is InChI=1S/C30H38FN5O5/c1-20(2)17-36-24(14-21-13-23(31)11-12-25(21)36)18-35-19-32-16-22(29(35)39)15-26(37)27(41-30(40)34(5)6)9-7-8-10-28(38)33(3)4/h8,10-14,16,19-20,27H,7,9,15,17-18H2,1-6H3/b10-8+/t27-/m0/s1.

What are the key properties of [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

[(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate has a molecular weight of 567.66 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S)-8-(dimethylamino)-1-[1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 159936124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).