N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C24H23F3N4O4S2 — CID 17026517

About N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 17026517) has the molecular formula C24H23F3N4O4S2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

• Compound Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
• PubChem CID: 17026517
• Molecular Formula: C24H23F3N4O4S2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.11
• IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)CCCS(=O)(=O)c3nc(-c4cccs4)cc(C(F)(F)F)n3)c2c1
• InChI: InChI=1S/C24H23F3N4O4S2/c1-35-16-6-7-18-17(12-16)15(14-29-18)8-9-28-22(32)5-3-11-37(33,34)23-30-19(20-4-2-10-36-20)13-21(31-23)24(25,26)27/h2,4,6-7,10,12-14,29H,3,5,8-9,11H2,1H3,(H,28,32)
• InChIKey: URNIQSIJAMLJNY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?

The IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 17026517) is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

What is the SMILES notation for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?

The canonical SMILES for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccc2[nH]cc(CCNC(=O)CCCS(=O)(=O)c3nc(-c4cccs4)cc(C(F)(F)F)n3)c2c1.

What is the InChIKey of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?

The InChIKey is URNIQSIJAMLJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S2/c1-35-16-6-7-18-17(12-16)15(14-29-18)8-9-28-22(32)5-3-11-37(33,34)23-30-19(20-4-2-10-36-20)13-21(31-23)24(25,26)27/h2,4,6-7,10,12-14,29H,3,5,8-9,11H2,1H3,(H,28,32).

What are the key properties of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 552.60 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 17026517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).