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

C18H18N2OS — CID 84580201

IUPAC1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C18H18N2OS/c21-18(12-13-4-3-11-22-13)20-9-7-15-14-5-1-2-6-16(14)19-17(15)8-10-20/h1-6,11,19H,7-10,12H2
InChIKeyXVCNVCXAOVDHPJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.40
Rot. Bonds2

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

1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone (PubChem CID 84580201) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
PubChem CID84580201
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCc2[nH]c3ccccc3c2CC1
InChIInChI=1S/C18H18N2OS/c21-18(12-13-4-3-11-22-13)20-9-7-15-14-5-1-2-6-16(14)19-17(15)8-10-20/h1-6,11,19H,7-10,12H2
InChIKeyXVCNVCXAOVDHPJ-UHFFFAOYSA-N
XLogP3.40
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.40
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-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
1-(4-hydroxyiminopiperidin-1-yl)-2-thiophen-2-ylethanone
CID 24703567
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
N-[(1R)-3-oxo-3-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-1-thiophen-2-ylpropyl]acetamide
CID 41293735
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
CID 18138724
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-thiophen-2-ylethanone
CID 110721392

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone (CID 84580201) is 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCc2[nH]c3ccccc3c2CC1.
What is the InChIKey of 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone?
The InChIKey is XVCNVCXAOVDHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c21-18(12-13-4-3-11-22-13)20-9-7-15-14-5-1-2-6-16(14)19-17(15)8-10-20/h1-6,11,19H,7-10,12H2.
What are the key properties of 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone?
1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone has a molecular weight of 310.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 84580201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).