tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C17H20BrFN2O2 — CID 86635686

IUPACtert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3cc(F)c(Br)cc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H20BrFN2O2/c1-17(2,3)23-16(22)21-6-5-14-11(9-21)10-7-13(19)12(18)8-15(10)20(14)4/h7-8H,5-6,9H2,1-4H3
InChIKeyANLQTIUFOXVSAZ-UHFFFAOYSA-N
MW383.26 g/mol
LogP4.37
Rot. Bonds

About tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 86635686) has the molecular formula C17H20BrFN2O2 and a molecular weight of 383.26 g/mol. Its IUPAC name is tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID86635686
Molecular FormulaC17H20BrFN2O2
Molecular Weight383.26 g/mol
Exact Mass382.07
IUPAC Nametert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCn1c2c(c3cc(F)c(Br)cc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H20BrFN2O2/c1-17(2,3)23-16(22)21-6-5-14-11(9-21)10-7-13(19)12(18)8-15(10)20(14)4/h7-8H,5-6,9H2,1-4H3
InChIKeyANLQTIUFOXVSAZ-UHFFFAOYSA-N
XLogP4.37
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 86635686) is tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cn1c2c(c3cc(F)c(Br)cc31)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is ANLQTIUFOXVSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O2/c1-17(2,3)23-16(22)21-6-5-14-11(9-21)10-7-13(19)12(18)8-15(10)20(14)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 383.26 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-8-fluoro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 86635686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).