methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate

C27H24F3N3O5 — CID 70096000

About methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate

methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate (PubChem CID 70096000) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate.

Molecular Properties

• Compound Name: methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate
• PubChem CID: 70096000
• Molecular Formula: C27H24F3N3O5
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.17
• IUPAC Name: methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate
• SMILES: COC(=O)c1c(=O)ccc2c1[nH]c1cn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12
• InChI: InChI=1S/C27H24F3N3O5/c1-14(2)23(25(36)27(28,29)30)32-21(35)13-33-12-18-17(11-19(33)15-7-5-4-6-8-15)16-9-10-20(34)22(24(16)31-18)26(37)38-3/h4-12,14,23,31H,13H2,1-3H3,(H,32,35)
• InChIKey: SUXQDVANTJUNLX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate?

The IUPAC name of methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate (CID 70096000) is methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate.

What is the SMILES notation for methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate?

The canonical SMILES for methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate is COC(=O)c1c(=O)ccc2c1[nH]c1cn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12.

What is the InChIKey of methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate?

The InChIKey is SUXQDVANTJUNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-14(2)23(25(36)27(28,29)30)32-21(35)13-33-12-18-17(11-19(33)15-7-5-4-6-8-15)16-9-10-20(34)22(24(16)31-18)26(37)38-3/h4-12,14,23,31H,13H2,1-3H3,(H,32,35).

What are the key properties of methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate?

methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate has a molecular weight of 527.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-phenyl-9H-pyrido[3,4-b]indole-8-carboxylate is sourced from PubChem (CID 70096000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).