1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one

C22H18N2O3S — CID 158756056

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one (PubChem CID 158756056) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one
• PubChem CID: 158756056
• Molecular Formula: C22H18N2O3S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.10
• IUPAC Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one
• SMILES: O=C(Cc1ccsc1)Cc1ccc2[nH]nc(-c3ccc4c(c3)OCCO4)c2c1
• InChI: InChI=1S/C22H18N2O3S/c25-17(10-15-5-8-28-13-15)9-14-1-3-19-18(11-14)22(24-23-19)16-2-4-20-21(12-16)27-7-6-26-20/h1-5,8,11-13H,6-7,9-10H2,(H,23,24)
• InChIKey: GZDGHXDJFKLVKN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one?

The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one (CID 158756056) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one.

What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one?

The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one is O=C(Cc1ccsc1)Cc1ccc2[nH]nc(-c3ccc4c(c3)OCCO4)c2c1.

What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one?

The InChIKey is GZDGHXDJFKLVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c25-17(10-15-5-8-28-13-15)9-14-1-3-19-18(11-14)22(24-23-19)16-2-4-20-21(12-16)27-7-6-26-20/h1-5,8,11-13H,6-7,9-10H2,(H,23,24).

What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one?

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one has a molecular weight of 390.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one is sourced from PubChem (CID 158756056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).