2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C24H24FN5O3 — CID 118734828

IUPAC2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C24H24FN5O3/c1-28(2)12-13-33-24(32)26-20-5-3-4-17(14-20)16-30-23(31)9-8-22(27-30)29-11-10-18-6-7-19(25)15-21(18)29/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,32)
InChIKeyXLJBJJAZSWASNW-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.48
Rot. Bonds7

About 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118734828) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118734828
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C24H24FN5O3/c1-28(2)12-13-33-24(32)26-20-5-3-4-17(14-20)16-30-23(31)9-8-22(27-30)29-11-10-18-6-7-19(25)15-21(18)29/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,32)
InChIKeyXLJBJJAZSWASNW-UHFFFAOYSA-N
XLogP3.48
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118734828) is 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is XLJBJJAZSWASNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-28(2)12-13-33-24(32)26-20-5-3-4-17(14-20)16-30-23(31)9-8-22(27-30)29-11-10-18-6-7-19(25)15-21(18)29/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,32).
What are the key properties of 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 449.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118734828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).