N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide

C30H31N3O4S — CID 3191183

About N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide

N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide (PubChem CID 3191183) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 3191183
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1c[nH]c2ccccc12)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H31N3O4S/c34-28(18-22-9-6-16-38-22)33(21-12-13-26-27(17-21)37-15-14-36-26)29(30(35)32-20-7-2-1-3-8-20)24-19-31-25-11-5-4-10-23(24)25/h4-6,9-13,16-17,19-20,29,31H,1-3,7-8,14-15,18H2,(H,32,35)
• InChIKey: DFRBBLKBOPKRQO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide (CID 3191183) is N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide is O=C(NC1CCCCC1)C(c1c[nH]c2ccccc12)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide?

The InChIKey is DFRBBLKBOPKRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c34-28(18-22-9-6-16-38-22)33(21-12-13-26-27(17-21)37-15-14-36-26)29(30(35)32-20-7-2-1-3-8-20)24-19-31-25-11-5-4-10-23(24)25/h4-6,9-13,16-17,19-20,29,31H,1-3,7-8,14-15,18H2,(H,32,35).

What are the key properties of N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide?

N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide has a molecular weight of 529.66 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 3191183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).