tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C16H19FN2O2 — CID 113090110

IUPACtert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyNQSIUGCDQVQEEY-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.60
Rot. Bonds

About tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 113090110) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID113090110
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nametert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19/h4-5,8,18H,6-7,9H2,1-3H3
InChIKeyNQSIUGCDQVQEEY-UHFFFAOYSA-N
XLogP3.60
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Tetrahydro-beta-carboline
CID 107838
Azd-9496
CID 86287635
2-Methyl-1,2,3,4-tetrahydro-beta-carboline
CID 121896
Neoechinulin A
CID 9996305
Luzindole
CID 122162
Tetrahydroharmane
CID 91522
Tryprostatin B
CID 9863281
2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 97424
Neoechinulin B
CID 23425626
ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
2-Ethyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 588824
(+-)-Quebrachamine
CID 624708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 113090110) is tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1.
What is the InChIKey of tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is NQSIUGCDQVQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-7-6-11-12-8-10(17)4-5-13(12)18-14(11)9-19/h4-5,8,18H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 113090110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).