tert-butyl 2-decyl-5-fluoroindole-1-carboxylate

C23H34FNO2 — CID 102204317

IUPACtert-butyl 2-decyl-5-fluoroindole-1-carboxylate
SMILESCCCCCCCCCCc1cc2cc(F)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C23H34FNO2/c1-5-6-7-8-9-10-11-12-13-20-17-18-16-19(24)14-15-21(18)25(20)22(26)27-23(2,3)4/h14-17H,5-13H2,1-4H3
InChIKeyVOLZWPDGSGEHGN-UHFFFAOYSA-N
MW375.53 g/mol
LogP7.25
Rot. Bonds9

About tert-butyl 2-decyl-5-fluoroindole-1-carboxylate

tert-butyl 2-decyl-5-fluoroindole-1-carboxylate (PubChem CID 102204317) has the molecular formula C23H34FNO2 and a molecular weight of 375.53 g/mol. Its IUPAC name is tert-butyl 2-decyl-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-decyl-5-fluoroindole-1-carboxylate
PubChem CID102204317
Molecular FormulaC23H34FNO2
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC Nametert-butyl 2-decyl-5-fluoroindole-1-carboxylate
SMILESCCCCCCCCCCc1cc2cc(F)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C23H34FNO2/c1-5-6-7-8-9-10-11-12-13-20-17-18-16-19(24)14-15-21(18)25(20)22(26)27-23(2,3)4/h14-17H,5-13H2,1-4H3
InChIKeyVOLZWPDGSGEHGN-UHFFFAOYSA-N
XLogP7.25
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-decyl-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-decyl-5-fluoroindole-1-carboxylate (CID 102204317) is tert-butyl 2-decyl-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-decyl-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-decyl-5-fluoroindole-1-carboxylate is CCCCCCCCCCc1cc2cc(F)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-decyl-5-fluoroindole-1-carboxylate?
The InChIKey is VOLZWPDGSGEHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO2/c1-5-6-7-8-9-10-11-12-13-20-17-18-16-19(24)14-15-21(18)25(20)22(26)27-23(2,3)4/h14-17H,5-13H2,1-4H3.
What are the key properties of tert-butyl 2-decyl-5-fluoroindole-1-carboxylate?
tert-butyl 2-decyl-5-fluoroindole-1-carboxylate has a molecular weight of 375.53 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-decyl-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 102204317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).