methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C27H19F11N2O6 — CID 177399567

About methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 177399567) has the molecular formula C27H19F11N2O6 and a molecular weight of 676.43 g/mol. Its IUPAC name is methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 177399567
• Molecular Formula: C27H19F11N2O6
• Molecular Weight: 676.43 g/mol
• Exact Mass: 676.11
• IUPAC Name: methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
• SMILES: COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C27H19F11N2O6/c1-43-22(42)16-9-14-13-4-2-3-5-15(13)39-20(14)21(12-6-7-17-18(8-12)45-11-44-17)40(16)19(41)10-46-27(37,38)25(32,33)23(28,29)24(30,31)26(34,35)36/h2-8,16,21,39H,9-11H2,1H3/t16-,21-/m1/s1
• InChIKey: ZCCYNZAFQYPNQG-IIBYNOLFSA-N
• XLogP: 5.99
• TPSA: 90.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.43
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 177399567) is methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

The InChIKey is ZCCYNZAFQYPNQG-IIBYNOLFSA-N. The full InChI is InChI=1S/C27H19F11N2O6/c1-43-22(42)16-9-14-13-4-2-3-5-15(13)39-20(14)21(12-6-7-17-18(8-12)45-11-44-17)40(16)19(41)10-46-27(37,38)25(32,33)23(28,29)24(30,31)26(34,35)36/h2-8,16,21,39H,9-11H2,1H3/t16-,21-/m1/s1.

What are the key properties of methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 676.43 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 177399567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).