4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid

C15H15FN2O3 — CID 42534320

IUPAC4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C15H15FN2O3/c16-9-1-2-12-10(7-9)11-8-18(6-5-13(11)17-12)14(19)3-4-15(20)21/h1-2,7,17H,3-6,8H2,(H,20,21)
InChIKeyGWDHTWPOUFAYOO-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.06
Rot. Bonds3

About 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid

4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid (PubChem CID 42534320) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid
PubChem CID42534320
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C15H15FN2O3/c16-9-1-2-12-10(7-9)11-8-18(6-5-13(11)17-12)14(19)3-4-15(20)21/h1-2,7,17H,3-6,8H2,(H,20,21)
InChIKeyGWDHTWPOUFAYOO-UHFFFAOYSA-N
XLogP2.06
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid (CID 42534320) is 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid?
The InChIKey is GWDHTWPOUFAYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c16-9-1-2-12-10(7-9)11-8-18(6-5-13(11)17-12)14(19)3-4-15(20)21/h1-2,7,17H,3-6,8H2,(H,20,21).
What are the key properties of 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid?
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 42534320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).