(1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide

C27H37FN4O3S — CID 155475478

About (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide

(1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide (PubChem CID 155475478) has the molecular formula C27H37FN4O3S and a molecular weight of 516.68 g/mol. Its IUPAC name is (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
• PubChem CID: 155475478
• Molecular Formula: C27H37FN4O3S
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.26
• IUPAC Name: (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
• SMILES: CCN(CCCF)CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2S(=O)(=O)N(C)C)cc1
• InChI: InChI=1S/C27H37FN4O3S/c1-5-31(16-8-15-28)17-18-35-22-13-11-21(12-14-22)27-26-24(23-9-6-7-10-25(23)29-26)19-20(2)32(27)36(33,34)30(3)4/h6-7,9-14,20,27,29H,5,8,15-19H2,1-4H3/t20-,27-/m1/s1
• InChIKey: RYWHPWOHXKDHRT-NFQMXDRXSA-N
• XLogP: 4.37
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?

The IUPAC name of (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide (CID 155475478) is (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide.

What is the SMILES notation for (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?

The canonical SMILES for (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide is CCN(CCCF)CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2S(=O)(=O)N(C)C)cc1.

What is the InChIKey of (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?

The InChIKey is RYWHPWOHXKDHRT-NFQMXDRXSA-N. The full InChI is InChI=1S/C27H37FN4O3S/c1-5-31(16-8-15-28)17-18-35-22-13-11-21(12-14-22)27-26-24(23-9-6-7-10-25(23)29-26)19-20(2)32(27)36(33,34)30(3)4/h6-7,9-14,20,27,29H,5,8,15-19H2,1-4H3/t20-,27-/m1/s1.

What are the key properties of (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?

(1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide has a molecular weight of 516.68 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-[2-[ethyl(3-fluoropropyl)amino]ethoxy]phenyl]-N,N,3-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide is sourced from PubChem (CID 155475478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).