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

C25H22F3N3O4 — CID 10368099

IUPAC2-(8-hydroxy-1-oxo-3-phenyl-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)Cn1c(-c2ccccc2)cc2c([nH]c3c(O)cccc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C25H22F3N3O4/c1-13(2)20(23(34)25(26,27)28)29-19(33)12-31-17(14-7-4-3-5-8-14)11-16-15-9-6-10-18(32)21(15)30-22(16)24(31)35/h3-11,13,20,30,32H,12H2,1-2H3,(H,29,33)
InChIKeyBAYUVUSBTXVBEA-UHFFFAOYSA-N
MW485.46 g/mol
LogP4.13
Rot. Bonds6

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

2-(8-hydroxy-1-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10368099) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-(8-hydroxy-1-oxo-3-phenyl-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-hydroxy-1-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10368099
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name2-(8-hydroxy-1-oxo-3-phenyl-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)Cn1c(-c2ccccc2)cc2c([nH]c3c(O)cccc32)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C25H22F3N3O4/c1-13(2)20(23(34)25(26,27)28)29-19(33)12-31-17(14-7-4-3-5-8-14)11-16-15-9-6-10-18(32)21(15)30-22(16)24(31)35/h3-11,13,20,30,32H,12H2,1-2H3,(H,29,33)
InChIKeyBAYUVUSBTXVBEA-UHFFFAOYSA-N
XLogP4.13
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxy-1-oxo-3-phenyl-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-hydroxy-1-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10368099) is 2-(8-hydroxy-1-oxo-3-phenyl-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-hydroxy-1-oxo-3-phenyl-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-hydroxy-1-oxo-3-phenyl-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)Cn1c(-c2ccccc2)cc2c([nH]c3c(O)cccc32)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-(8-hydroxy-1-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is BAYUVUSBTXVBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-13(2)20(23(34)25(26,27)28)29-19(33)12-31-17(14-7-4-3-5-8-14)11-16-15-9-6-10-18(32)21(15)30-22(16)24(31)35/h3-11,13,20,30,32H,12H2,1-2H3,(H,29,33).
What are the key properties of 2-(8-hydroxy-1-oxo-3-phenyl-9H-pyrido[3,4-b]indol-2-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-(8-hydroxy-1-oxo-3-phenyl-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 485.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-1-oxo-3-phenyl-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 10368099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).