tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C22H24FN3O2 — CID 156888400

IUPACtert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCC4)C1
InChIInChI=1S/C22H24FN3O2/c1-22(2,3)28-21(27)26-9-5-6-13(12-26)18-16(23)10-14(11-24)20-19(18)15-7-4-8-17(15)25-20/h6,10,25H,4-5,7-9,12H2,1-3H3
InChIKeyXCFGAMUQLRUQKC-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.69
Rot. Bonds1

About tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156888400) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID156888400
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Nametert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCC4)C1
InChIInChI=1S/C22H24FN3O2/c1-22(2,3)28-21(27)26-9-5-6-13(12-26)18-16(23)10-14(11-24)20-19(18)15-7-4-8-17(15)25-20/h6,10,25H,4-5,7-9,12H2,1-3H3
InChIKeyXCFGAMUQLRUQKC-UHFFFAOYSA-N
XLogP4.69
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156888400) is tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C#N)c3[nH]c4c(c23)CCC4)C1.
What is the InChIKey of tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XCFGAMUQLRUQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-22(2,3)28-21(27)26-9-5-6-13(12-26)18-16(23)10-14(11-24)20-19(18)15-7-4-8-17(15)25-20/h6,10,25H,4-5,7-9,12H2,1-3H3.
What are the key properties of tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-cyano-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156888400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).