tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate

C21H30N6O2 — CID 59276818

IUPACtert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CCN(C(=O)OC(C)(C)C)c1ccc(N2CCc3cc(N)ccc32)nn1
InChIInChI=1S/C21H30N6O2/c1-21(2,3)29-20(28)27(13-12-25(4)5)19-9-8-18(23-24-19)26-11-10-15-14-16(22)6-7-17(15)26/h6-9,14H,10-13,22H2,1-5H3
InChIKeyIQGSZIZRWHRZAL-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate

tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 59276818) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate
PubChem CID59276818
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Nametert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CCN(C(=O)OC(C)(C)C)c1ccc(N2CCc3cc(N)ccc32)nn1
InChIInChI=1S/C21H30N6O2/c1-21(2,3)29-20(28)27(13-12-25(4)5)19-9-8-18(23-24-19)26-11-10-15-14-16(22)6-7-17(15)26/h6-9,14H,10-13,22H2,1-5H3
InChIKeyIQGSZIZRWHRZAL-UHFFFAOYSA-N
XLogP3.06
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate (CID 59276818) is tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate is CN(C)CCN(C(=O)OC(C)(C)C)c1ccc(N2CCc3cc(N)ccc32)nn1.
What is the InChIKey of tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is IQGSZIZRWHRZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-21(2,3)29-20(28)27(13-12-25(4)5)19-9-8-18(23-24-19)26-11-10-15-14-16(22)6-7-17(15)26/h6-9,14H,10-13,22H2,1-5H3.
What are the key properties of tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate?
tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 398.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(5-amino-2,3-dihydroindol-1-yl)pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 59276818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).