3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one

C21H25N4O3+ — CID 45245556

IUPAC3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
SMILESO=C(C[n+]1cc(=O)o[nH]1)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIInChI=1S/C21H24N4O3/c26-18(12-24-13-19(27)28-23-24)25-11-10-16-15-8-4-5-9-17(15)22-20(16)21(25)14-6-2-1-3-7-14/h4-5,8-9,13-14,21-22H,1-3,6-7,10-12H2/p+1
InChIKeyVFNIACMIQUPACR-UHFFFAOYSA-O
MW381.46 g/mol
LogP2.44
Rot. Bonds3

About 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one

3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 45245556) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
PubChem CID45245556
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC Name3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
SMILESO=C(C[n+]1cc(=O)o[nH]1)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIInChI=1S/C21H24N4O3/c26-18(12-24-13-19(27)28-23-24)25-11-10-16-15-8-4-5-9-17(15)22-20(16)21(25)14-6-2-1-3-7-14/h4-5,8-9,13-14,21-22H,1-3,6-7,10-12H2/p+1
InChIKeyVFNIACMIQUPACR-UHFFFAOYSA-O
XLogP2.44
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295
1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one
CID 45191530
3-(1,3-benzodioxol-5-yl)-1-[(1S)-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 42456274
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
3-(2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)propanoate
CID 172929289
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083
(1S)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94677104
(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one
CID 10125500
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide
CID 10803060
N-cyclohexyl-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20876900

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one (CID 45245556) is 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one is O=C(C[n+]1cc(=O)o[nH]1)N1CCc2c([nH]c3ccccc23)C1C1CCCCC1.
What is the InChIKey of 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is VFNIACMIQUPACR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3/c26-18(12-24-13-19(27)28-23-24)25-11-10-16-15-8-4-5-9-17(15)22-20(16)21(25)14-6-2-1-3-7-14/h4-5,8-9,13-14,21-22H,1-3,6-7,10-12H2/p+1.
What are the key properties of 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one?
3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 381.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-oxoethyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 45245556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).