2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide

C21H18ClFN4O2 — CID 122439517

IUPAC2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccc(F)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C21H18ClFN4O2/c1-25(2)18(28)11-16-19-15-9-4-12(22)10-17(15)26(3)20(19)21(29)27(24-16)14-7-5-13(23)6-8-14/h4-10H,11H2,1-3H3
InChIKeyNAMQWEQQACWASC-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.30
Rot. Bonds3

About 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide

2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 122439517) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
PubChem CID122439517
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccc(F)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C21H18ClFN4O2/c1-25(2)18(28)11-16-19-15-9-4-12(22)10-17(15)26(3)20(19)21(29)27(24-16)14-7-5-13(23)6-8-14/h4-10H,11H2,1-3H3
InChIKeyNAMQWEQQACWASC-UHFFFAOYSA-N
XLogP3.30
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-chloro-5-methyl-4-oxo-3-pyridin-4-ylpyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide;hydrochloride
CID 10216673
2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 10150899
methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride
CID 158867076
7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one
CID 10238555
2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
CID 21183740
7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one
CID 10288963
7-chloro-3-(4-chlorophenyl)-5-methyl-1-(4-methylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10227077
1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one
CID 21183757
7-chloro-3-(3,5-dichlorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 18425201
8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
CID 57216606
7-chloro-5-methyl-3-phenyl-1-(4-propan-2-ylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10298474
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999115

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (CID 122439517) is 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nn(-c2ccc(F)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C.
What is the InChIKey of 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is NAMQWEQQACWASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-25(2)18(28)11-16-19-15-9-4-12(22)10-17(15)26(3)20(19)21(29)27(24-16)14-7-5-13(23)6-8-14/h4-10H,11H2,1-3H3.
What are the key properties of 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 412.85 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 122439517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).