tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate

C25H25N5O3 — CID 135179501

IUPACtert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(-c3ccnnc3)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H25N5O3/c1-15(31)22-13-30(14-24(32)33-25(3,4)5)23-9-20(17-6-7-28-29-12-17)19(8-21(22)23)18-10-26-16(2)27-11-18/h6-13H,14H2,1-5H3
InChIKeyBPLNPPWPNGNTLZ-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate (PubChem CID 135179501) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate
PubChem CID135179501
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Nametert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(-c3ccnnc3)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C25H25N5O3/c1-15(31)22-13-30(14-24(32)33-25(3,4)5)23-9-20(17-6-7-28-29-12-17)19(8-21(22)23)18-10-26-16(2)27-11-18/h6-13H,14H2,1-5H3
InChIKeyBPLNPPWPNGNTLZ-UHFFFAOYSA-N
XLogP4.41
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate (CID 135179501) is tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(-c3ccnnc3)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate?
The InChIKey is BPLNPPWPNGNTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-15(31)22-13-30(14-24(32)33-25(3,4)5)23-9-20(17-6-7-28-29-12-17)19(8-21(22)23)18-10-26-16(2)27-11-18/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate has a molecular weight of 443.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-pyridazin-4-ylindol-1-yl]acetate is sourced from PubChem (CID 135179501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).