3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C21H27F3N4O4 — CID 155834923

About 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155834923) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
• PubChem CID: 155834923
• Molecular Formula: C21H27F3N4O4
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)NC[C@H]1CO[C@@H]2CN(Cc3cccc4[nH]ccc34)C[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4O2.C2HF3O2/c1-22(2)19(24)21-8-14-12-25-18-11-23(10-16(14)18)9-13-4-3-5-17-15(13)6-7-20-17;3-2(4,5)1(6)7/h3-7,14,16,18,20H,8-12H2,1-2H3,(H,21,24);(H,6,7)/t14-,16+,18+;/m0./s1
• InChIKey: GSHJMOMEANXURJ-QUQDROCISA-N
• XLogP: 2.52
• TPSA: 97.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155834923) is 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NC[C@H]1CO[C@@H]2CN(Cc3cccc4[nH]ccc34)C[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

The InChIKey is GSHJMOMEANXURJ-QUQDROCISA-N. The full InChI is InChI=1S/C19H26N4O2.C2HF3O2/c1-22(2)19(24)21-8-14-12-25-18-11-23(10-16(14)18)9-13-4-3-5-17-15(13)6-7-20-17;3-2(4,5)1(6)7/h3-7,14,16,18,20H,8-12H2,1-2H3,(H,21,24);(H,6,7)/t14-,16+,18+;/m0./s1.

What are the key properties of 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?

3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,3aS,6aS)-5-(1H-indol-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).