2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

C19H17FN2O — CID 113089888

IUPAC2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H17FN2O/c20-14-5-3-4-13(10-14)11-19(23)22-9-8-16-15-6-1-2-7-17(15)21-18(16)12-22/h1-7,10,21H,8-9,11-12H2
InChIKeyZQDRHQMUBFQIMG-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.43
Rot. Bonds2

About 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (PubChem CID 113089888) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
PubChem CID113089888
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C19H17FN2O/c20-14-5-3-4-13(10-14)11-19(23)22-9-8-16-15-6-1-2-7-17(15)21-18(16)12-22/h1-7,10,21H,8-9,11-12H2
InChIKeyZQDRHQMUBFQIMG-UHFFFAOYSA-N
XLogP3.43
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090112
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090091
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089718
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
N-(5-fluoro-2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 23935329
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone
CID 114523285

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (CID 113089888) is 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is O=C(Cc1cccc(F)c1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The InChIKey is ZQDRHQMUBFQIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c20-14-5-3-4-13(10-14)11-19(23)22-9-8-16-15-6-1-2-7-17(15)21-18(16)12-22/h1-7,10,21H,8-9,11-12H2.
What are the key properties of 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone has a molecular weight of 308.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is sourced from PubChem (CID 113089888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).