2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone

C20H20N2O2 — CID 84580494

IUPAC2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
SMILESO=C(COc1ccccc1)N1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C20H20N2O2/c23-20(14-24-15-6-2-1-3-7-15)22-12-10-17-16-8-4-5-9-18(16)21-19(17)11-13-22/h1-9,21H,10-14H2
InChIKeyLTPRUOMPAAVJTN-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.17
Rot. Bonds3

About 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone

2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone (PubChem CID 84580494) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone.

Molecular Properties

Compound Name2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
PubChem CID84580494
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
SMILESO=C(COc1ccccc1)N1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C20H20N2O2/c23-20(14-24-15-6-2-1-3-7-15)22-12-10-17-16-8-4-5-9-18(16)21-19(17)11-13-22/h1-9,21H,10-14H2
InChIKeyLTPRUOMPAAVJTN-UHFFFAOYSA-N
XLogP3.17
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.17
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

3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
CID 84580201
2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 37026013
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41293810
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
2-(2-chloro-4-fluorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 17458931
2-hydroxyethyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 79346688
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84579345
2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
CID 125433654
[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 3-aminopyrazine-2-carboxylate
CID 30256642

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone?
The IUPAC name of 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone (CID 84580494) is 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone.
What is the SMILES notation for 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone?
The canonical SMILES for 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone is O=C(COc1ccccc1)N1CCc2[nH]c3ccccc3c2CC1.
What is the InChIKey of 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone?
The InChIKey is LTPRUOMPAAVJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-20(14-24-15-6-2-1-3-7-15)22-12-10-17-16-8-4-5-9-18(16)21-19(17)11-13-22/h1-9,21H,10-14H2.
What are the key properties of 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone?
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone has a molecular weight of 320.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone is sourced from PubChem (CID 84580494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).