tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate

C18H18FN3O2 — CID 59662018

IUPACtert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cncc(N)c2)cc2cc(F)ccc21
InChIInChI=1S/C18H18FN3O2/c1-18(2,3)24-17(23)22-15-5-4-13(19)6-11(15)8-16(22)12-7-14(20)10-21-9-12/h4-10H,20H2,1-3H3
InChIKeyPDBFMTFWUGOVNL-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate

tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate (PubChem CID 59662018) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate
PubChem CID59662018
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Nametert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cncc(N)c2)cc2cc(F)ccc21
InChIInChI=1S/C18H18FN3O2/c1-18(2,3)24-17(23)22-15-5-4-13(19)6-11(15)8-16(22)12-7-14(20)10-21-9-12/h4-10H,20H2,1-3H3
InChIKeyPDBFMTFWUGOVNL-UHFFFAOYSA-N
XLogP4.21
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate (CID 59662018) is tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cncc(N)c2)cc2cc(F)ccc21.
What is the InChIKey of tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate?
The InChIKey is PDBFMTFWUGOVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-18(2,3)24-17(23)22-15-5-4-13(19)6-11(15)8-16(22)12-7-14(20)10-21-9-12/h4-10H,20H2,1-3H3.
What are the key properties of tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate?
tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-3-pyridinyl)-5-fluoroindole-1-carboxylate is sourced from PubChem (CID 59662018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).