1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone

C28H22N2O3S — CID 10226867

IUPAC1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone
SMILESO=C(Cc1csc2ccccc12)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H22N2O3S/c31-26(14-18-15-34-25-8-4-2-5-19(18)25)30-12-11-21-20-6-1-3-7-22(20)29-27(21)28(30)17-9-10-23-24(13-17)33-16-32-23/h1-10,13,15,28-29H,11-12,14,16H2
InChIKeyCNBDWMABOFTNJD-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.83
Rot. Bonds3

About 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone

1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone (PubChem CID 10226867) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone
PubChem CID10226867
Molecular FormulaC28H22N2O3S
Molecular Weight466.56 g/mol
Exact Mass466.14
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone
SMILESO=C(Cc1csc2ccccc12)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H22N2O3S/c31-26(14-18-15-34-25-8-4-2-5-19(18)25)30-12-11-21-20-6-1-3-7-22(20)29-27(21)28(30)17-9-10-23-24(13-17)33-16-32-23/h1-10,13,15,28-29H,11-12,14,16H2
InChIKeyCNBDWMABOFTNJD-UHFFFAOYSA-N
XLogP5.83
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone (CID 10226867) is 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone is O=C(Cc1csc2ccccc12)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone?
The InChIKey is CNBDWMABOFTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S/c31-26(14-18-15-34-25-8-4-2-5-19(18)25)30-12-11-21-20-6-1-3-7-22(20)29-27(21)28(30)17-9-10-23-24(13-17)33-16-32-23/h1-10,13,15,28-29H,11-12,14,16H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone?
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone has a molecular weight of 466.56 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 10226867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).