tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate

C21H27N3O2 — CID 90124449

IUPACtert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cccnn3)ccc21
InChIInChI=1S/C21H27N3O2/c1-20(2,3)26-19(25)24-14-21(4,5)17-13-15(9-11-18(17)24)8-10-16-7-6-12-22-23-16/h6-7,9,11-13H,8,10,14H2,1-5H3
InChIKeyQDTLPSINWDDIDR-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate

tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate (PubChem CID 90124449) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate
PubChem CID90124449
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nametert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cccnn3)ccc21
InChIInChI=1S/C21H27N3O2/c1-20(2,3)26-19(25)24-14-21(4,5)17-13-15(9-11-18(17)24)8-10-16-7-6-12-22-23-16/h6-7,9,11-13H,8,10,14H2,1-5H3
InChIKeyQDTLPSINWDDIDR-UHFFFAOYSA-N
XLogP4.29
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate (CID 90124449) is tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cc(CCc3cccnn3)ccc21.
What is the InChIKey of tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate?
The InChIKey is QDTLPSINWDDIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-20(2,3)26-19(25)24-14-21(4,5)17-13-15(9-11-18(17)24)8-10-16-7-6-12-22-23-16/h6-7,9,11-13H,8,10,14H2,1-5H3.
What are the key properties of tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate?
tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-5-(2-pyridazin-3-ylethyl)-2H-indole-1-carboxylate is sourced from PubChem (CID 90124449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).