N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

C20H17BrN4O2 — CID 135550937

IUPACN-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)c(Br)c1
InChIInChI=1S/C20H17BrN4O2/c1-11-3-5-16-13(7-11)14-9-22-25(20(27)19(14)24-16)10-18(26)23-17-6-4-12(2)8-15(17)21/h3-9,24H,10H2,1-2H3,(H,23,26)
InChIKeyQMDFTFIEPYBUEH-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.90
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (PubChem CID 135550937) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
PubChem CID135550937
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC NameN-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)c(Br)c1
InChIInChI=1S/C20H17BrN4O2/c1-11-3-5-16-13(7-11)14-9-22-25(20(27)19(14)24-16)10-18(26)23-17-6-4-12(2)8-15(17)21/h3-9,24H,10H2,1-2H3,(H,23,26)
InChIKeyQMDFTFIEPYBUEH-UHFFFAOYSA-N
XLogP3.90
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550947
N-(2,4-dimethoxyphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550942
N-(4-fluorophenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550934
N-(2-ethoxyphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550982
2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 135410471
2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 135551045
N-(3,4-dimethoxyphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550944
N-(4-bromo-2-methylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833515
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136865046
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135551052
N-(3-chloro-2-methylphenyl)-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833616
2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 135551035

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (CID 135550937) is N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is Cc1ccc(NC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
The InChIKey is QMDFTFIEPYBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-11-3-5-16-13(7-11)14-9-22-25(20(27)19(14)24-16)10-18(26)23-17-6-4-12(2)8-15(17)21/h3-9,24H,10H2,1-2H3,(H,23,26).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?
N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide has a molecular weight of 425.29 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 135550937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).