methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate

C19H22N4O3 — CID 143746956

IUPACmethyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate
SMILESCOC(=O)CCCC1(c2noc(C)n2)NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C19H22N4O3/c1-12-21-18(23-26-12)19(10-5-8-16(24)25-2)17-14(9-11-20-19)13-6-3-4-7-15(13)22-17/h3-4,6-7,20,22H,5,8-11H2,1-2H3
InChIKeyWPCIBXRFHIWGNB-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate

methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate (PubChem CID 143746956) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate
PubChem CID143746956
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate
SMILESCOC(=O)CCCC1(c2noc(C)n2)NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C19H22N4O3/c1-12-21-18(23-26-12)19(10-5-8-16(24)25-2)17-14(9-11-20-19)13-6-3-4-7-15(13)22-17/h3-4,6-7,20,22H,5,8-11H2,1-2H3
InChIKeyWPCIBXRFHIWGNB-UHFFFAOYSA-N
XLogP2.59
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
methyl 2-(1-propan-2-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetate
CID 165343225
methyl 4-(2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-12b-yl)butanoate
CID 614514
tert-butyl-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methoxy]-dimethylsilane
CID 175879387
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 58843650
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate
CID 162404685
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
methyl 2-[(1S)-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
CID 129405058
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]propanamide
CID 52554505

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate?
The IUPAC name of 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) is methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate?
The canonical SMILES for methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate is COC(=O)CCCC1(c2noc(C)n2)NCCc2c1[nH]c1ccccc21.
What is the InChIKey of methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate?
The InChIKey is WPCIBXRFHIWGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-21-18(23-26-12)19(10-5-8-16(24)25-2)17-14(9-11-20-19)13-6-3-4-7-15(13)22-17/h3-4,6-7,20,22H,5,8-11H2,1-2H3.
What are the key properties of methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate?
methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate has a molecular weight of 354.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]butanoate is sourced from PubChem (CID 143746956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).