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

C27H30FN5O3 — CID 118734830

IUPAC5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C27H30FN5O3/c1-31(2)14-4-3-5-16-36-27(35)29-23-8-6-7-20(17-23)19-33-26(34)12-11-25(30-33)32-15-13-21-9-10-22(28)18-24(21)32/h6-13,15,17-18H,3-5,14,16,19H2,1-2H3,(H,29,35)
InChIKeySGDJACUXIHVQTC-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.66
Rot. Bonds10

About 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 118734830) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID118734830
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1
InChIInChI=1S/C27H30FN5O3/c1-31(2)14-4-3-5-16-36-27(35)29-23-8-6-7-20(17-23)19-33-26(34)12-11-25(30-33)32-15-13-21-9-10-22(28)18-24(21)32/h6-13,15,17-18H,3-5,14,16,19H2,1-2H3,(H,29,35)
InChIKeySGDJACUXIHVQTC-UHFFFAOYSA-N
XLogP4.66
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 118734830) is 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCCCOC(=O)Nc1cccc(Cn2nc(-n3ccc4ccc(F)cc43)ccc2=O)c1.
What is the InChIKey of 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is SGDJACUXIHVQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-31(2)14-4-3-5-16-36-27(35)29-23-8-6-7-20(17-23)19-33-26(34)12-11-25(30-33)32-15-13-21-9-10-22(28)18-24(21)32/h6-13,15,17-18H,3-5,14,16,19H2,1-2H3,(H,29,35).
What are the key properties of 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 491.57 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)pentyl N-[3-[[3-(6-fluoroindol-1-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 118734830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).