2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide

C22H20ClFN4O2 — CID 122188943

IUPAC2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCF
InChIInChI=1S/C22H20ClFN4O2/c1-26(2)19(29)13-17-20-16-9-8-14(23)12-18(16)27(11-10-24)21(20)22(30)28(25-17)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3
InChIKeyCTDAETQCXLBIFY-UHFFFAOYSA-N
MW426.88 g/mol
LogP3.59
Rot. Bonds5

About 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide

2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 122188943) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
PubChem CID122188943
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCF
InChIInChI=1S/C22H20ClFN4O2/c1-26(2)19(29)13-17-20-16-9-8-14(23)12-18(16)27(11-10-24)21(20)22(30)28(25-17)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3
InChIKeyCTDAETQCXLBIFY-UHFFFAOYSA-N
XLogP3.59
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[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-phenyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide
CID 9930560
1-(2-((4-Chlorophenyl)amino)-2-oxoethyl)-N-(1-isopropylpiperidin-4-YL)-1H-indole-2-carboxamide
CID 6540268
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801009
1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
N-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 11712530
1-Benzyl-4-{3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-2-one
CID 18669080
1-(3-chlorophenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801048
1-[(4-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801076
2-(4-{3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-1-yl)-N-methyl-N-phenyl-acetamide
CID 44334114
[4-(3-chlorophenyl)piperazin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 4970031
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one
CID 6620157

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (CID 122188943) is 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCF.
What is the InChIKey of 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is CTDAETQCXLBIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-26(2)19(29)13-17-20-16-9-8-14(23)12-18(16)27(11-10-24)21(20)22(30)28(25-17)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 426.88 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-fluoroethyl)-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 122188943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).