[(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

C28H33FN4O5 — CID 158966808

About [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

[(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (PubChem CID 158966808) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
• PubChem CID: 158966808
• Molecular Formula: C28H33FN4O5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
• SMILES: Cc1cc(F)cc2cc(Cn3cccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12
• InChI: InChI=1S/C28H33FN4O5/c1-18-13-21(29)14-20-15-22(30-26(18)20)17-33-12-8-9-19(27(33)36)16-23(34)24(38-28(37)32(4)5)10-6-7-11-25(35)31(2)3/h7-9,11-15,24,30H,6,10,16-17H2,1-5H3/b11-7+/t24-/m0/s1
• InChIKey: JNHPYEMVGYTHOM-IWXKUNQBSA-N
• XLogP: 3.43
• TPSA: 104.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (CID 158966808) is [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is Cc1cc(F)cc2cc(Cn3cccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12.

What is the InChIKey of [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

The InChIKey is JNHPYEMVGYTHOM-IWXKUNQBSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-18-13-21(29)14-20-15-22(30-26(18)20)17-33-12-8-9-19(27(33)36)16-23(34)24(38-28(37)32(4)5)10-6-7-11-25(35)31(2)3/h7-9,11-15,24,30H,6,10,16-17H2,1-5H3/b11-7+/t24-/m0/s1.

What are the key properties of [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?

[(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate has a molecular weight of 524.59 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 158966808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).