tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate

C28H40FN3O5 — CID 171735386

About tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 171735386) has the molecular formula C28H40FN3O5 and a molecular weight of 517.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 171735386
• Molecular Formula: C28H40FN3O5
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.30
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C#CCCN1CCc2c(c3cc(F)ccc3n2CCOCCOCCOCCNC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H40FN3O5/c1-5-6-11-31-12-9-26-24(21-31)23-20-22(29)7-8-25(23)32(26)13-15-35-17-19-36-18-16-34-14-10-30-27(33)37-28(2,3)4/h1,7-8,20H,6,9-19,21H2,2-4H3,(H,30,33)
• InChIKey: GDAFCCUAGZRLAL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 74.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	3.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 171735386) is tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate is C#CCCN1CCc2c(c3cc(F)ccc3n2CCOCCOCCOCCNC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is GDAFCCUAGZRLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O5/c1-5-6-11-31-12-9-26-24(21-31)23-20-22(29)7-8-25(23)32(26)13-15-35-17-19-36-18-16-34-14-10-30-27(33)37-28(2,3)4/h1,7-8,20H,6,9-19,21H2,2-4H3,(H,30,33).

What are the key properties of tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 517.64 g/mol, XLogP of 3.74, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-(2-but-3-ynyl-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 171735386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).