2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C19H17ClF3N3O3 — CID 10048188

IUPAC2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1ccc2c([nH]c3ccc(Cl)cc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C19H17ClF3N3O3/c1-9(2)15(17(28)19(21,22)23)25-14(27)8-26-6-5-11-12-7-10(20)3-4-13(12)24-16(11)18(26)29/h3-7,9,15,24H,8H2,1-2H3,(H,25,27)
InChIKeySSJZRTMPDIRGMS-UHFFFAOYSA-N
MW427.81 g/mol
LogP3.41
Rot. Bonds5

About 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10048188) has the molecular formula C19H17ClF3N3O3 and a molecular weight of 427.81 g/mol. Its IUPAC name is 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10048188
Molecular FormulaC19H17ClF3N3O3
Molecular Weight427.81 g/mol
Exact Mass427.09
IUPAC Name2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1ccc2c([nH]c3ccc(Cl)cc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C19H17ClF3N3O3/c1-9(2)15(17(28)19(21,22)23)25-14(27)8-26-6-5-11-12-7-10(20)3-4-13(12)24-16(11)18(26)29/h3-7,9,15,24H,8H2,1-2H3,(H,25,27)
InChIKeySSJZRTMPDIRGMS-UHFFFAOYSA-N
XLogP3.41
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10048188) is 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1ccc2c([nH]c3ccc(Cl)cc32)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is SSJZRTMPDIRGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3/c1-9(2)15(17(28)19(21,22)23)25-14(27)8-26-6-5-11-12-7-10(20)3-4-13(12)24-16(11)18(26)29/h3-7,9,15,24H,8H2,1-2H3,(H,25,27).
What are the key properties of 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 427.81 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-oxo-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10048188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).