3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one

C21H17N3O5 — CID 12631964

IUPAC3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one
SMILESCC(=O)N1NC(=O)c2c(n(C(C)=O)c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O5/c1-11(25)23-15-6-4-3-5-14(15)18-20(23)19(24(12(2)26)22-21(18)27)13-7-8-16-17(9-13)29-10-28-16/h3-9,19H,10H2,1-2H3,(H,22,27)
InChIKeyXGALUMUDGQEQHL-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.63
Rot. Bonds1

About 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one

3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one (PubChem CID 12631964) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one.

Molecular Properties

Compound Name3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one
PubChem CID12631964
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one
SMILESCC(=O)N1NC(=O)c2c(n(C(C)=O)c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O5/c1-11(25)23-15-6-4-3-5-14(15)18-20(23)19(24(12(2)26)22-21(18)27)13-7-8-16-17(9-13)29-10-28-16/h3-9,19H,10H2,1-2H3,(H,22,27)
InChIKeyXGALUMUDGQEQHL-UHFFFAOYSA-N
XLogP2.63
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one?
The IUPAC name of 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one (CID 12631964) is 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one.
What is the SMILES notation for 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one?
The canonical SMILES for 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one is CC(=O)N1NC(=O)c2c(n(C(C)=O)c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one?
The InChIKey is XGALUMUDGQEQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-11(25)23-15-6-4-3-5-14(15)18-20(23)19(24(12(2)26)22-21(18)27)13-7-8-16-17(9-13)29-10-28-16/h3-9,19H,10H2,1-2H3,(H,22,27).
What are the key properties of 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one?
3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one has a molecular weight of 391.38 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetyl-4-(1,3-benzodioxol-5-yl)-2,4-dihydropyridazino[4,5-b]indol-1-one is sourced from PubChem (CID 12631964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).