2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C23H23F3N4O3 — CID 10434385

IUPAC2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)c1cc2c([nH]c3c(C#N)cccc32)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C23H23F3N4O3/c1-11(2)16-8-15-14-7-5-6-13(9-27)19(14)29-20(15)22(33)30(16)10-17(31)28-18(12(3)4)21(32)23(24,25)26/h5-8,11-12,18,29H,10H2,1-4H3,(H,28,31)
InChIKeyBDOIQLZJOXLCCD-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.75
Rot. Bonds6

About 2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10434385) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10434385
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)c1cc2c([nH]c3c(C#N)cccc32)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C23H23F3N4O3/c1-11(2)16-8-15-14-7-5-6-13(9-27)19(14)29-20(15)22(33)30(16)10-17(31)28-18(12(3)4)21(32)23(24,25)26/h5-8,11-12,18,29H,10H2,1-4H3,(H,28,31)
InChIKeyBDOIQLZJOXLCCD-UHFFFAOYSA-N
XLogP3.75
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-cyano-1-oxo-3-propan-2-yl-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-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10434385) is 2-(8-cyano-1-oxo-3-propan-2-yl-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-(8-cyano-1-oxo-3-propan-2-yl-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-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)c1cc2c([nH]c3c(C#N)cccc32)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of 2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is BDOIQLZJOXLCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-11(2)16-8-15-14-7-5-6-13(9-27)19(14)29-20(15)22(33)30(16)10-17(31)28-18(12(3)4)21(32)23(24,25)26/h5-8,11-12,18,29H,10H2,1-4H3,(H,28,31).
What are the key properties of 2-(8-cyano-1-oxo-3-propan-2-yl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-(8-cyano-1-oxo-3-propan-2-yl-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 460.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyano-1-oxo-3-propan-2-yl-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 10434385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).