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

C21H21N3O3S — CID 113089922

IUPAC1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4c([nH]c5ccccc45)C3)ccc21
InChIInChI=1S/C21H21N3O3S/c1-14(25)24-11-8-15-12-16(6-7-21(15)24)28(26,27)23-10-9-18-17-4-2-3-5-19(17)22-20(18)13-23/h2-7,12,22H,8-11,13H2,1H3
InChIKeyYKCBEZDOTKBMSJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.82
Rot. Bonds2

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

1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 113089922) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID113089922
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4c([nH]c5ccccc45)C3)ccc21
InChIInChI=1S/C21H21N3O3S/c1-14(25)24-11-8-15-12-16(6-7-21(15)24)28(26,27)23-10-9-18-17-4-2-3-5-19(17)22-20(18)13-23/h2-7,12,22H,8-11,13H2,1H3
InChIKeyYKCBEZDOTKBMSJ-UHFFFAOYSA-N
XLogP2.82
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.82
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

1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
2-pyridin-3-ylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3725718
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 3647350
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]propan-2-one
CID 110665636
2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)benzonitrile
CID 23936331
1-[5-(3-methylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119981862
1-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119989182
6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 24590338
1-[5-(2,7-diazaspiro[4.4]nonan-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 82038003
6-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090132
1-[5-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110657750

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone (CID 113089922) is 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(S(=O)(=O)N3CCc4c([nH]c5ccccc45)C3)ccc21.
What is the InChIKey of 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is YKCBEZDOTKBMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14(25)24-11-8-15-12-16(6-7-21(15)24)28(26,27)23-10-9-18-17-4-2-3-5-19(17)22-20(18)13-23/h2-7,12,22H,8-11,13H2,1H3.
What are the key properties of 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone?
1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 395.48 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 113089922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).