3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine

C22H25ClN4 — CID 136592155

IUPAC3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine
SMILESCCC(CC)c1cc(C)nn2c(-c3cc4cc(CCl)ccc4[nH]3)c(C)nc12
InChIInChI=1S/C22H25ClN4/c1-5-16(6-2)18-9-13(3)26-27-21(14(4)24-22(18)27)20-11-17-10-15(12-23)7-8-19(17)25-20/h7-11,16,25H,5-6,12H2,1-4H3
InChIKeyICRTYCYRVYNDNW-UHFFFAOYSA-N
MW380.92 g/mol
LogP6.14
Rot. Bonds5

About 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine

3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine (PubChem CID 136592155) has the molecular formula C22H25ClN4 and a molecular weight of 380.92 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine
PubChem CID136592155
Molecular FormulaC22H25ClN4
Molecular Weight380.92 g/mol
Exact Mass380.18
IUPAC Name3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine
SMILESCCC(CC)c1cc(C)nn2c(-c3cc4cc(CCl)ccc4[nH]3)c(C)nc12
InChIInChI=1S/C22H25ClN4/c1-5-16(6-2)18-9-13(3)26-27-21(14(4)24-22(18)27)20-11-17-10-15(12-23)7-8-19(17)25-20/h7-11,16,25H,5-6,12H2,1-4H3
InChIKeyICRTYCYRVYNDNW-UHFFFAOYSA-N
XLogP6.14
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine?
The IUPAC name of 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine (CID 136592155) is 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine is CCC(CC)c1cc(C)nn2c(-c3cc4cc(CCl)ccc4[nH]3)c(C)nc12.
What is the InChIKey of 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine?
The InChIKey is ICRTYCYRVYNDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4/c1-5-16(6-2)18-9-13(3)26-27-21(14(4)24-22(18)27)20-11-17-10-15(12-23)7-8-19(17)25-20/h7-11,16,25H,5-6,12H2,1-4H3.
What are the key properties of 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine?
3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine has a molecular weight of 380.92 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-1H-indol-2-yl]-2,6-dimethyl-8-pentan-3-ylimidazo[1,2-b]pyridazine is sourced from PubChem (CID 136592155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).