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

C25H26ClFN4O3 — CID 122188938

IUPAC2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccc(OCCCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C25H26ClFN4O3/c1-29(2)22(32)15-20-23-19-11-6-16(26)14-21(19)30(3)24(23)25(33)31(28-20)17-7-9-18(10-8-17)34-13-5-4-12-27/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyABZIJZLLUATJMX-UHFFFAOYSA-N
MW484.96 g/mol
LogP4.29
Rot. Bonds8

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

2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 122188938) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
PubChem CID122188938
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccc(OCCCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C25H26ClFN4O3/c1-29(2)22(32)15-20-23-19-11-6-16(26)14-21(19)30(3)24(23)25(33)31(28-20)17-7-9-18(10-8-17)34-13-5-4-12-27/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyABZIJZLLUATJMX-UHFFFAOYSA-N
XLogP4.29
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (CID 122188938) is 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nn(-c2ccc(OCCCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C.
What is the InChIKey of 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is ABZIJZLLUATJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-29(2)22(32)15-20-23-19-11-6-16(26)14-21(19)30(3)24(23)25(33)31(28-20)17-7-9-18(10-8-17)34-13-5-4-12-27/h6-11,14H,4-5,12-13,15H2,1-3H3.
What are the key properties of 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 484.96 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-[4-(4-fluorobutoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 122188938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).