(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one

C23H19NO5S — CID 41118403

About (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one

(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one (PubChem CID 41118403) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one.

Molecular Properties

• Compound Name: (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
• PubChem CID: 41118403
• Molecular Formula: C23H19NO5S
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.10
• IUPAC Name: (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
• SMILES: O=C(C[C@]1(O)C(=O)N(Cc2cccs2)c2ccccc21)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H19NO5S/c25-19(15-7-8-20-21(12-15)29-10-9-28-20)13-23(27)17-5-1-2-6-18(17)24(22(23)26)14-16-4-3-11-30-16/h1-8,11-12,27H,9-10,13-14H2/t23-/m1/s1
• InChIKey: PEEFUXCCVNKRDW-HSZRJFAPSA-N
• XLogP: 3.53
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?

The IUPAC name of (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one (CID 41118403) is (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one.

What is the SMILES notation for (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?

The canonical SMILES for (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one is O=C(C[C@]1(O)C(=O)N(Cc2cccs2)c2ccccc21)c1ccc2c(c1)OCCO2.

What is the InChIKey of (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?

The InChIKey is PEEFUXCCVNKRDW-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19NO5S/c25-19(15-7-8-20-21(12-15)29-10-9-28-20)13-23(27)17-5-1-2-6-18(17)24(22(23)26)14-16-4-3-11-30-16/h1-8,11-12,27H,9-10,13-14H2/t23-/m1/s1.

What are the key properties of (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?

(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one has a molecular weight of 421.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one is sourced from PubChem (CID 41118403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).