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]indole-8-carboxylate

C27H24F3N3O5 — CID 10052622

IUPACmethyl 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]indole-8-carboxylate
SMILESCOC(=O)c1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12
InChIInChI=1S/C27H24F3N3O5/c1-14(2)21(24(35)27(28,29)30)31-20(34)13-33-19(15-8-5-4-6-9-15)12-18-16-10-7-11-17(26(37)38-3)22(16)32-23(18)25(33)36/h4-12,14,21,32H,13H2,1-3H3,(H,31,34)
InChIKeyQBEGGGNYLHGZFG-UHFFFAOYSA-N
MW527.50 g/mol
LogP4.21
Rot. Bonds7

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]indole-8-carboxylate

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]indole-8-carboxylate (PubChem CID 10052622) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 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]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 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]indole-8-carboxylate
PubChem CID10052622
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Namemethyl 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]indole-8-carboxylate
SMILESCOC(=O)c1cccc2c1[nH]c1c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc12
InChIInChI=1S/C27H24F3N3O5/c1-14(2)21(24(35)27(28,29)30)31-20(34)13-33-19(15-8-5-4-6-9-15)12-18-16-10-7-11-17(26(37)38-3)22(16)32-23(18)25(33)36/h4-12,14,21,32H,13H2,1-3H3,(H,31,34)
InChIKeyQBEGGGNYLHGZFG-UHFFFAOYSA-N
XLogP4.21
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]indole-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]indole-8-carboxylate?
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]indole-8-carboxylate (CID 10052622) 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]indole-8-carboxylate.
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]indole-8-carboxylate?
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]indole-8-carboxylate is COC(=O)c1cccc2c1[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]indole-8-carboxylate?
The InChIKey is QBEGGGNYLHGZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-14(2)21(24(35)27(28,29)30)31-20(34)13-33-19(15-8-5-4-6-9-15)12-18-16-10-7-11-17(26(37)38-3)22(16)32-23(18)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]indole-8-carboxylate?
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]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 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]indole-8-carboxylate is sourced from PubChem (CID 10052622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).