N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C21H28F3N3O6S — CID 155832241

About N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155832241) has the molecular formula C21H28F3N3O6S and a molecular weight of 507.53 g/mol. Its IUPAC name is N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155832241
• Molecular Formula: C21H28F3N3O6S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)NCC1CCC2(COCCN(Cc3cccc4[nH]ccc34)C2)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3O4S.C2HF3O2/c1-27(23,24)21-11-16-5-7-19(26-16)13-22(9-10-25-14-19)12-15-3-2-4-18-17(15)6-8-20-18;3-2(4,5)1(6)7/h2-4,6,8,16,20-21H,5,7,9-14H2,1H3;(H,6,7)
• InChIKey: JWFQHOBGEGQXEW-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155832241) is N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NCC1CCC2(COCCN(Cc3cccc4[nH]ccc34)C2)O1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is JWFQHOBGEGQXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S.C2HF3O2/c1-27(23,24)21-11-16-5-7-19(26-16)13-22(9-10-25-14-19)12-15-3-2-4-18-17(15)6-8-20-18;3-2(4,5)1(6)7/h2-4,6,8,16,20-21H,5,7,9-14H2,1H3;(H,6,7).

What are the key properties of N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.53 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).