tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate

C19H25FN2O2 — CID 71695177

IUPACtert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
SMILESCN1CCc2c(c3cc(F)ccc3n2CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25FN2O2/c1-19(2,3)24-18(23)8-10-22-16-6-5-13(20)11-14(16)15-12-21(4)9-7-17(15)22/h5-6,11H,7-10,12H2,1-4H3
InChIKeyLOTLEQJPZVJOQL-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate

tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate (PubChem CID 71695177) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
PubChem CID71695177
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Nametert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
SMILESCN1CCc2c(c3cc(F)ccc3n2CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25FN2O2/c1-19(2,3)24-18(23)8-10-22-16-6-5-13(20)11-14(16)15-12-21(4)9-7-17(15)22/h5-6,11H,7-10,12H2,1-4H3
InChIKeyLOTLEQJPZVJOQL-UHFFFAOYSA-N
XLogP3.50
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate?
The IUPAC name of tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate (CID 71695177) is tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate?
The canonical SMILES for tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate is CN1CCc2c(c3cc(F)ccc3n2CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate?
The InChIKey is LOTLEQJPZVJOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-19(2,3)24-18(23)8-10-22-16-6-5-13(20)11-14(16)15-12-21(4)9-7-17(15)22/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate?
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate has a molecular weight of 332.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate is sourced from PubChem (CID 71695177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).