3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole

C24H24N4O3 — CID 45192791

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole
SMILESCC(C)C1c2[nH]c3ccccc3c2CCN1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C24H24N4O3/c1-14(2)23-22-17(16-5-3-4-6-18(16)25-22)9-10-28(23)12-21-26-24(27-31-21)15-7-8-19-20(11-15)30-13-29-19/h3-8,11,14,23,25H,9-10,12-13H2,1-2H3
InChIKeyNFZLSIMINUUDJR-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.70
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole (PubChem CID 45192791) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole
PubChem CID45192791
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole
SMILESCC(C)C1c2[nH]c3ccccc3c2CCN1Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C24H24N4O3/c1-14(2)23-22-17(16-5-3-4-6-18(16)25-22)9-10-28(23)12-21-26-24(27-31-21)15-7-8-19-20(11-15)30-13-29-19/h3-8,11,14,23,25H,9-10,12-13H2,1-2H3
InChIKeyNFZLSIMINUUDJR-UHFFFAOYSA-N
XLogP4.70
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole
CID 26410179
3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole
CID 135108679
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
(2R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 95298703
1-(1,3-benzodioxol-5-yl)-2-[5-(4-methylphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12993019
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
2-(1,3-benzodioxol-4-ylmethyl)-1-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 4521698
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 26334564
3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole
CID 136570104
3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42241704
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717148

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole (CID 45192791) is 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole is CC(C)C1c2[nH]c3ccccc3c2CCN1Cc1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is NFZLSIMINUUDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-14(2)23-22-17(16-5-3-4-6-18(16)25-22)9-10-28(23)12-21-26-24(27-31-21)15-7-8-19-20(11-15)30-13-29-19/h3-8,11,14,23,25H,9-10,12-13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 416.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 45192791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).