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

C22H24N2O3 — CID 84581794

IUPAC2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3[nH]c4ccccc4c3CC2)cc1OC
InChIInChI=1S/C22H24N2O3/c1-26-20-8-7-15(13-21(20)27-2)14-22(25)24-11-9-17-16-5-3-4-6-18(16)23-19(17)10-12-24/h3-8,13,23H,9-12,14H2,1-2H3
InChIKeyDFZJYMWBJQEKGD-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.36
Rot. Bonds4

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

2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone (PubChem CID 84581794) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
PubChem CID84581794
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3[nH]c4ccccc4c3CC2)cc1OC
InChIInChI=1S/C22H24N2O3/c1-26-20-8-7-15(13-21(20)27-2)14-22(25)24-11-9-17-16-5-3-4-6-18(16)23-19(17)10-12-24/h3-8,13,23H,9-12,14H2,1-2H3
InChIKeyDFZJYMWBJQEKGD-UHFFFAOYSA-N
XLogP3.36
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090091
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84579345
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507311
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
CID 84580201
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
3-(3,4-dimethoxyphenyl)-1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 113089580
N-benzyl-5-[2-(3,4-dimethoxyphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075959
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone (CID 84581794) is 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone is COc1ccc(CC(=O)N2CCc3[nH]c4ccccc4c3CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone?
The InChIKey is DFZJYMWBJQEKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-26-20-8-7-15(13-21(20)27-2)14-22(25)24-11-9-17-16-5-3-4-6-18(16)23-19(17)10-12-24/h3-8,13,23H,9-12,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone has a molecular weight of 364.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone is sourced from PubChem (CID 84581794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).