2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide

C28H25FN4O2 — CID 20892150

IUPAC2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)c1ccccc1
InChIInChI=1S/C28H25FN4O2/c1-19(21-7-3-2-4-8-21)15-30-26(34)18-33-28(35)27-24(16-31-33)23-9-5-6-10-25(23)32(27)17-20-11-13-22(29)14-12-20/h2-14,16,19H,15,17-18H2,1H3,(H,30,34)
InChIKeyVJDMYTDSGFEYRS-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.46
Rot. Bonds7

About 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide

2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide (PubChem CID 20892150) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide
PubChem CID20892150
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide
SMILESCC(CNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)c1ccccc1
InChIInChI=1S/C28H25FN4O2/c1-19(21-7-3-2-4-8-21)15-30-26(34)18-33-28(35)27-24(16-31-33)23-9-5-6-10-25(23)32(27)17-20-11-13-22(29)14-12-20/h2-14,16,19H,15,17-18H2,1H3,(H,30,34)
InChIKeyVJDMYTDSGFEYRS-UHFFFAOYSA-N
XLogP4.46
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 20892152
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20891977
N-butan-2-yl-2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892227
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20892242
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 92669005
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 6623641
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-methylacetamide
CID 20892279
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(2-phenylpropyl)acetamide
CID 46357376
N-[(4-chlorophenyl)methyl]-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892046

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide (CID 20892150) is 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide is CC(CNC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)c1ccccc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide?
The InChIKey is VJDMYTDSGFEYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-19(21-7-3-2-4-8-21)15-30-26(34)18-33-28(35)27-24(16-31-33)23-9-5-6-10-25(23)32(27)17-20-11-13-22(29)14-12-20/h2-14,16,19H,15,17-18H2,1H3,(H,30,34).
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide?
2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide has a molecular weight of 468.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide is sourced from PubChem (CID 20892150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).