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

C23H22ClFN4O3 — CID 75169930

IUPAC2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccc(OCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C23H22ClFN4O3/c1-27(2)20(30)13-18-21-17-9-4-14(24)12-19(17)28(3)22(21)23(31)29(26-18)15-5-7-16(8-6-15)32-11-10-25/h4-9,12H,10-11,13H2,1-3H3
InChIKeyJOYMYAIDFULQBD-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.51
Rot. Bonds6

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

2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 75169930) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is 2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
PubChem CID75169930
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccc(OCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C23H22ClFN4O3/c1-27(2)20(30)13-18-21-17-9-4-14(24)12-19(17)28(3)22(21)23(31)29(26-18)15-5-7-16(8-6-15)32-11-10-25/h4-9,12H,10-11,13H2,1-3H3
InChIKeyJOYMYAIDFULQBD-UHFFFAOYSA-N
XLogP3.51
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (CID 75169930) is 2-[7-chloro-3-[4-(2-fluoroethoxy)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-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nn(-c2ccc(OCCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C.
What is the InChIKey of 2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is JOYMYAIDFULQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-27(2)20(30)13-18-21-17-9-4-14(24)12-19(17)28(3)22(21)23(31)29(26-18)15-5-7-16(8-6-15)32-11-10-25/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
2-[7-chloro-3-[4-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 456.91 g/mol, XLogP of 3.51, 6 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-(2-fluoroethoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 75169930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).