tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate

C38H43F2N3O8 — CID 134489129

About tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate

tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate (PubChem CID 134489129) has the molecular formula C38H43F2N3O8 and a molecular weight of 707.77 g/mol. Its IUPAC name is tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
• PubChem CID: 134489129
• Molecular Formula: C38H43F2N3O8
• Molecular Weight: 707.77 g/mol
• Exact Mass: 707.30
• IUPAC Name: tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCOCc4ccccc4)nc3)cc21
• InChI: InChI=1S/C38H43F2N3O8/c1-38(2,3)51-37(44)43-31-11-12-41-25-30(31)34-32(43)23-29(35(39)36(34)40)28-9-10-33(42-24-28)50-22-21-48-18-17-46-14-13-45-15-16-47-19-20-49-26-27-7-5-4-6-8-27/h4-12,23-25H,13-22,26H2,1-3H3
• InChIKey: XRCGUOPNHOFMPW-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 112.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.77
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?

The IUPAC name of tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate (CID 134489129) is tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate.

What is the SMILES notation for tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?

The canonical SMILES for tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate is CC(C)(C)OC(=O)n1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCOCc4ccccc4)nc3)cc21.

What is the InChIKey of tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?

The InChIKey is XRCGUOPNHOFMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F2N3O8/c1-38(2,3)51-37(44)43-31-11-12-41-25-30(31)34-32(43)23-29(35(39)36(34)40)28-9-10-33(42-24-28)50-22-21-48-18-17-46-14-13-45-15-16-47-19-20-49-26-27-7-5-4-6-8-27/h4-12,23-25H,13-22,26H2,1-3H3.

What are the key properties of tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?

tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 707.77 g/mol, XLogP of 6.97, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 134489129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).