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

C25H22ClFN4O3 — CID 122188940

IUPAC2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccc(OCC#CCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C25H22ClFN4O3/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,12-13,15H2,1-3H3
InChIKeyGLOIKGOGJWEZKZ-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.51
Rot. Bonds5

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

2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 122188940) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
PubChem CID122188940
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1nn(-c2ccc(OCC#CCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C
InChIInChI=1S/C25H22ClFN4O3/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,12-13,15H2,1-3H3
InChIKeyGLOIKGOGJWEZKZ-UHFFFAOYSA-N
XLogP3.51
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide (CID 122188940) is 2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)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-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1nn(-c2ccc(OCC#CCF)cc2)c(=O)c2c1c1ccc(Cl)cc1n2C.
What is the InChIKey of 2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is GLOIKGOGJWEZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/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,12-13,15H2,1-3H3.
What are the key properties of 2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide?
2-[7-chloro-3-[4-(4-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 480.93 g/mol, XLogP of 3.51, 5 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-fluorobut-2-ynoxy)phenyl]-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 122188940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).