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

C26H28FN5O4 — CID 118734831

IUPAC2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCOCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C26H28FN5O4/c1-30(2)12-13-35-14-15-36-26(34)28-22-5-3-4-19(16-22)18-32-25(33)9-8-24(29-32)31-11-10-20-6-7-21(27)17-23(20)31/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,34)
InChIKeyYSBQFEUKQBXENA-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.50
Rot. Bonds10

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

2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118734831) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118734831
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCOCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C26H28FN5O4/c1-30(2)12-13-35-14-15-36-26(34)28-22-5-3-4-19(16-22)18-32-25(33)9-8-24(29-32)31-11-10-20-6-7-21(27)17-23(20)31/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,34)
InChIKeyYSBQFEUKQBXENA-UHFFFAOYSA-N
XLogP3.50
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118734831) is 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCOCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is YSBQFEUKQBXENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-30(2)12-13-35-14-15-36-26(34)28-22-5-3-4-19(16-22)18-32-25(33)9-8-24(29-32)31-11-10-20-6-7-21(27)17-23(20)31/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,34).
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 493.54 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118734831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).