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

C31H37F2N3O8 — CID 134489128

IUPACtert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCO)nc3)cc21
InChIInChI=1S/C31H37F2N3O8/c1-31(2,3)44-30(38)36-24-6-7-34-20-23(24)27-25(36)18-22(28(32)29(27)33)21-4-5-26(35-19-21)43-17-16-42-15-14-41-13-12-40-11-10-39-9-8-37/h4-7,18-20,37H,8-17H2,1-3H3
InChIKeyBGWBEEQBUASZTJ-UHFFFAOYSA-N
MW617.65 g/mol
LogP4.75
Rot. Bonds16

About tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)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-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate (PubChem CID 134489128) has the molecular formula C31H37F2N3O8 and a molecular weight of 617.65 g/mol. Its IUPAC name is tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
PubChem CID134489128
Molecular FormulaC31H37F2N3O8
Molecular Weight617.65 g/mol
Exact Mass617.25
IUPAC Nametert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCO)nc3)cc21
InChIInChI=1S/C31H37F2N3O8/c1-31(2,3)44-30(38)36-24-6-7-34-20-23(24)27-25(36)18-22(28(32)29(27)33)21-4-5-26(35-19-21)43-17-16-42-15-14-41-13-12-40-11-10-39-9-8-37/h4-7,18-20,37H,8-17H2,1-3H3
InChIKeyBGWBEEQBUASZTJ-UHFFFAOYSA-N
XLogP4.75
TPSA123.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)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-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate (CID 134489128) is tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)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-hydroxyethoxy)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-hydroxyethoxy)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(OCCOCCOCCOCCOCCO)nc3)cc21.
What is the InChIKey of tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate?
The InChIKey is BGWBEEQBUASZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O8/c1-31(2,3)44-30(38)36-24-6-7-34-20-23(24)27-25(36)18-22(28(32)29(27)33)21-4-5-26(35-19-21)43-17-16-42-15-14-41-13-12-40-11-10-39-9-8-37/h4-7,18-20,37H,8-17H2,1-3H3.
What are the key properties of tert-butyl 8,9-difluoro-7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)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-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate has a molecular weight of 617.65 g/mol, XLogP of 4.75, 16 rotatable bonds, 1 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-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate is sourced from PubChem (CID 134489128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).