2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide

C26H31N3O6S — CID 18563696

About 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide

2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 18563696) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
• PubChem CID: 18563696
• Molecular Formula: C26H31N3O6S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.19
• IUPAC Name: 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide
• SMILES: CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21)C(C)C
• InChI: InChI=1S/C26H31N3O6S/c1-17(2)29(18(3)4)26(31)15-28-14-24(20-7-5-6-8-21(20)28)36(32,33)16-25(30)27-19-9-10-22-23(13-19)35-12-11-34-22/h5-10,13-14,17-18H,11-12,15-16H2,1-4H3,(H,27,30)
• InChIKey: UCLKYNURMYMAHK-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide?

The IUPAC name of 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide (CID 18563696) is 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide.

What is the SMILES notation for 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide?

The canonical SMILES for 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21)C(C)C.

What is the InChIKey of 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide?

The InChIKey is UCLKYNURMYMAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-17(2)29(18(3)4)26(31)15-28-14-24(20-7-5-6-8-21(20)28)36(32,33)16-25(30)27-19-9-10-22-23(13-19)35-12-11-34-22/h5-10,13-14,17-18H,11-12,15-16H2,1-4H3,(H,27,30).

What are the key properties of 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide?

2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 513.62 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfonylindol-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 18563696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).