ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate

C30H37F4N3O5 — CID 138693465

About ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate

ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate (PubChem CID 138693465) has the molecular formula C30H37F4N3O5 and a molecular weight of 595.63 g/mol. Its IUPAC name is ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate
• PubChem CID: 138693465
• Molecular Formula: C30H37F4N3O5
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.27
• IUPAC Name: ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate
• SMILES: CCOC(=O)COCCOCCCCCOc1cnc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1
• InChI: InChI=1S/C30H37F4N3O5/c1-3-41-26(38)18-40-14-13-39-11-7-4-8-12-42-21-16-24(31)28(35-17-21)29-27-23(22-9-5-6-10-25(22)36-27)15-20(2)37(29)19-30(32,33)34/h5-6,9-10,16-17,20,29,36H,3-4,7-8,11-15,18-19H2,1-2H3/t20-,29+/m1/s1
• InChIKey: MJVHBYVLCRZSOY-OLILMLBXSA-N
• XLogP: 5.75
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate?

The IUPAC name of ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate (CID 138693465) is ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate?

The canonical SMILES for ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate is CCOC(=O)COCCOCCCCCOc1cnc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1.

What is the InChIKey of ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate?

The InChIKey is MJVHBYVLCRZSOY-OLILMLBXSA-N. The full InChI is InChI=1S/C30H37F4N3O5/c1-3-41-26(38)18-40-14-13-39-11-7-4-8-12-42-21-16-24(31)28(35-17-21)29-27-23(22-9-5-6-10-25(22)36-27)15-20(2)37(29)19-30(32,33)34/h5-6,9-10,16-17,20,29,36H,3-4,7-8,11-15,18-19H2,1-2H3/t20-,29+/m1/s1.

What are the key properties of ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate?

ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate has a molecular weight of 595.63 g/mol, XLogP of 5.75, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[5-[[5-fluoro-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]pentoxy]ethoxy]acetate is sourced from PubChem (CID 138693465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).