2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

C26H23F3N4O3 — CID 70093363

IUPAC2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1cc2[nH]c3c(C#N)c(=O)ccc3c2cc1-c1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C26H23F3N4O3/c1-14(2)23(25(36)26(27,28)29)32-22(35)13-33-12-19-17(10-20(33)15-6-4-3-5-7-15)16-8-9-21(34)18(11-30)24(16)31-19/h3-10,12,14,23,25,31,36H,13H2,1-2H3,(H,32,35)
InChIKeyGSRZOBYDEQECCJ-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.09
Rot. Bonds6

About 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (PubChem CID 70093363) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
PubChem CID70093363
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Name2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1cc2[nH]c3c(C#N)c(=O)ccc3c2cc1-c1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C26H23F3N4O3/c1-14(2)23(25(36)26(27,28)29)32-22(35)13-33-12-19-17(10-20(33)15-6-4-3-5-7-15)16-8-9-21(34)18(11-30)24(16)31-19/h3-10,12,14,23,25,31,36H,13H2,1-2H3,(H,32,35)
InChIKeyGSRZOBYDEQECCJ-UHFFFAOYSA-N
XLogP4.09
TPSA110.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
The IUPAC name of 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (CID 70093363) is 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.
What is the SMILES notation for 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
The canonical SMILES for 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1cc2[nH]c3c(C#N)c(=O)ccc3c2cc1-c1ccccc1)C(O)C(F)(F)F.
What is the InChIKey of 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
The InChIKey is GSRZOBYDEQECCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-14(2)23(25(36)26(27,28)29)32-22(35)13-33-12-19-17(10-20(33)15-6-4-3-5-7-15)16-8-9-21(34)18(11-30)24(16)31-19/h3-10,12,14,23,25,31,36H,13H2,1-2H3,(H,32,35).
What are the key properties of 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide has a molecular weight of 496.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyano-7-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is sourced from PubChem (CID 70093363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).