tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate

C26H31Cl2FN2O4 — CID 101415760

IUPACtert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCOc2cc(Cl)c(Cl)cc2OCCCCCN)c2cc(F)ccc21
InChIInChI=1S/C26H31Cl2FN2O4/c1-26(2,3)35-25(32)31-16-17(19-13-18(29)7-8-22(19)31)9-12-34-24-15-21(28)20(27)14-23(24)33-11-6-4-5-10-30/h7-8,13-16H,4-6,9-12,30H2,1-3H3
InChIKeyUFIWYGODDOTENC-UHFFFAOYSA-N
MW525.45 g/mol
LogP7.00
Rot. Bonds10

About tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate

tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate (PubChem CID 101415760) has the molecular formula C26H31Cl2FN2O4 and a molecular weight of 525.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate
PubChem CID101415760
Molecular FormulaC26H31Cl2FN2O4
Molecular Weight525.45 g/mol
Exact Mass524.16
IUPAC Nametert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCOc2cc(Cl)c(Cl)cc2OCCCCCN)c2cc(F)ccc21
InChIInChI=1S/C26H31Cl2FN2O4/c1-26(2,3)35-25(32)31-16-17(19-13-18(29)7-8-22(19)31)9-12-34-24-15-21(28)20(27)14-23(24)33-11-6-4-5-10-30/h7-8,13-16H,4-6,9-12,30H2,1-3H3
InChIKeyUFIWYGODDOTENC-UHFFFAOYSA-N
XLogP7.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate (CID 101415760) is tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCOc2cc(Cl)c(Cl)cc2OCCCCCN)c2cc(F)ccc21.
What is the InChIKey of tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate?
The InChIKey is UFIWYGODDOTENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN2O4/c1-26(2,3)35-25(32)31-16-17(19-13-18(29)7-8-22(19)31)9-12-34-24-15-21(28)20(27)14-23(24)33-11-6-4-5-10-30/h7-8,13-16H,4-6,9-12,30H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate?
tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate has a molecular weight of 525.45 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(5-aminopentoxy)-4,5-dichlorophenoxy]ethyl]-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 101415760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).