methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate

C27H24F3N3O6 — CID 10076039

About methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate

methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate (PubChem CID 10076039) has the molecular formula C27H24F3N3O6 and a molecular weight of 543.50 g/mol. Its IUPAC name is methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate.

Molecular Properties

• Compound Name: methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate
• PubChem CID: 10076039
• Molecular Formula: C27H24F3N3O6
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.16
• IUPAC Name: methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate
• SMILES: COC(=O)Oc1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12
• InChI: InChI=1S/C27H24F3N3O6/c1-14(2)21(24(35)27(28,29)30)31-20(34)13-33-18(15-8-5-4-6-9-15)12-17-16-10-7-11-19(39-26(37)38-3)22(16)32-23(17)25(33)36/h4-12,14,21,32H,13H2,1-3H3,(H,31,34)
• InChIKey: IHAMRRSPOBAVAK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate?

The IUPAC name of methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate (CID 10076039) is methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate.

What is the SMILES notation for methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate?

The canonical SMILES for methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate is COC(=O)Oc1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12.

What is the InChIKey of methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate?

The InChIKey is IHAMRRSPOBAVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O6/c1-14(2)21(24(35)27(28,29)30)31-20(34)13-33-18(15-8-5-4-6-9-15)12-17-16-10-7-11-19(39-26(37)38-3)22(16)32-23(17)25(33)36/h4-12,14,21,32H,13H2,1-3H3,(H,31,34).

What are the key properties of methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate?

methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate has a molecular weight of 543.50 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl [1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indol-8-yl] carbonate is sourced from PubChem (CID 10076039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).