3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

C20H20N2O2 — CID 110867183

IUPAC3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H20N2O2/c23-20(11-13-24-15-6-2-1-3-7-15)22-12-10-17-16-8-4-5-9-18(16)21-19(17)14-22/h1-9,21H,10-14H2
InChIKeyJKHYDAYHJZLBHM-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.52
Rot. Bonds4

About 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (PubChem CID 110867183) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
PubChem CID110867183
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H20N2O2/c23-20(11-13-24-15-6-2-1-3-7-15)22-12-10-17-16-8-4-5-9-18(16)21-19(17)14-22/h1-9,21H,10-14H2
InChIKeyJKHYDAYHJZLBHM-UHFFFAOYSA-N
XLogP3.52
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.52
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

2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 55616282
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
N-(3-morpholin-4-yl-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42534245
2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
CID 125433654

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The IUPAC name of 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (CID 110867183) is 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The canonical SMILES for 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is O=C(CCOc1ccccc1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The InChIKey is JKHYDAYHJZLBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-20(11-13-24-15-6-2-1-3-7-15)22-12-10-17-16-8-4-5-9-18(16)21-19(17)14-22/h1-9,21H,10-14H2.
What are the key properties of 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one has a molecular weight of 320.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 110867183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).