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

C20H18F3N3O5 — CID 10478230

IUPAC1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1ccc2c([nH]c3cc(C(=O)O)ccc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C20H18F3N3O5/c1-9(2)15(17(28)20(21,22)23)25-14(27)8-26-6-5-12-11-4-3-10(19(30)31)7-13(11)24-16(12)18(26)29/h3-7,9,15,24H,8H2,1-2H3,(H,25,27)(H,30,31)
InChIKeyREBNYODODGGGNJ-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.45
Rot. Bonds6

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

1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid (PubChem CID 10478230) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid
PubChem CID10478230
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1ccc2c([nH]c3cc(C(=O)O)ccc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C20H18F3N3O5/c1-9(2)15(17(28)20(21,22)23)25-14(27)8-26-6-5-12-11-4-3-10(19(30)31)7-13(11)24-16(12)18(26)29/h3-7,9,15,24H,8H2,1-2H3,(H,25,27)(H,30,31)
InChIKeyREBNYODODGGGNJ-UHFFFAOYSA-N
XLogP2.45
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid (CID 10478230) is 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid is CC(C)C(NC(=O)Cn1ccc2c([nH]c3cc(C(=O)O)ccc32)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid?
The InChIKey is REBNYODODGGGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-9(2)15(17(28)20(21,22)23)25-14(27)8-26-6-5-12-11-4-3-10(19(30)31)7-13(11)24-16(12)18(26)29/h3-7,9,15,24H,8H2,1-2H3,(H,25,27)(H,30,31).
What are the key properties of 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid?
1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid has a molecular weight of 437.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 10478230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).