3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole

C27H30N6O — CID 143746990

IUPAC3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole
SMILESCCCCC1(c2noc(C)n2)NCCc2c1[nH]c1ccccc21.c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C18H22N4O.C9H8N2/c1-3-4-10-18(17-20-12(2)23-22-17)16-14(9-11-19-18)13-7-5-6-8-15(13)21-16;1-2-4-8(5-3-1)9-6-10-7-11-9/h5-8,19,21H,3-4,9-11H2,1-2H3;1-7H,(H,10,11)
InChIKeyMCNJMASUIWJMIY-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.52
Rot. Bonds5

About 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole

3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole (PubChem CID 143746990) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole.

Molecular Properties

Compound Name3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole
PubChem CID143746990
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole
SMILESCCCCC1(c2noc(C)n2)NCCc2c1[nH]c1ccccc21.c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C18H22N4O.C9H8N2/c1-3-4-10-18(17-20-12(2)23-22-17)16-14(9-11-19-18)13-7-5-6-8-15(13)21-16;1-2-4-8(5-3-1)9-6-10-7-11-9/h5-8,19,21H,3-4,9-11H2,1-2H3;1-7H,(H,10,11)
InChIKeyMCNJMASUIWJMIY-UHFFFAOYSA-N
XLogP5.52
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate
CID 143746956
4-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoic acid
CID 25204072
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
tert-butyl-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methoxy]-dimethylsilane
CID 175879387
3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
CID 45098939
1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25062480
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 58843650
(3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 58398350
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 2415714
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cycloheptane]
CID 10083666

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole?
The IUPAC name of 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole (CID 143746990) is 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole.
What is the SMILES notation for 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole?
The canonical SMILES for 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole is CCCCC1(c2noc(C)n2)NCCc2c1[nH]c1ccccc21.c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole?
The InChIKey is MCNJMASUIWJMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.C9H8N2/c1-3-4-10-18(17-20-12(2)23-22-17)16-14(9-11-19-18)13-7-5-6-8-15(13)21-16;1-2-4-8(5-3-1)9-6-10-7-11-9/h5-8,19,21H,3-4,9-11H2,1-2H3;1-7H,(H,10,11).
What are the key properties of 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole?
3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole has a molecular weight of 454.58 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-5-methyl-1,2,4-oxadiazole;5-phenyl-1H-imidazole is sourced from PubChem (CID 143746990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).