5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole

C21H19N3O3 — CID 173074385

IUPAC5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5)no2)c(OC)c1
InChIInChI=1S/C21H19N3O3/c1-25-13-7-8-15(19(11-13)26-2)21-23-20(24-27-21)12-6-9-18-16(10-12)14-4-3-5-17(14)22-18/h6-11,22H,3-5H2,1-2H3
InChIKeyNVRHZFTZKGZKFX-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.39
Rot. Bonds4

About 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole

5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole (PubChem CID 173074385) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole
PubChem CID173074385
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5)no2)c(OC)c1
InChIInChI=1S/C21H19N3O3/c1-25-13-7-8-15(19(11-13)26-2)21-23-20(24-27-21)12-6-9-18-16(10-12)14-4-3-5-17(14)22-18/h6-11,22H,3-5H2,1-2H3
InChIKeyNVRHZFTZKGZKFX-UHFFFAOYSA-N
XLogP4.39
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 912387
5-(2,4-dimethoxyphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53112506
N-(2,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 27252931
5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-amine
CID 63691181
6,7-dimethoxy-2,3,4,9-tetrahydro-1H-carbazole
CID 14265020
5-(2,4-dimethoxyphenyl)-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53126944
3-(2,4-dimethoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527886
1-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61351511
3-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]-5-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 664819
2-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325495
5-(2,4-dimethoxyphenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63026122
3-(2,4-dimethoxyphenyl)-5-(2-methoxyquinolin-4-yl)-1,2,4-oxadiazole
CID 166253902

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole (CID 173074385) is 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5)no2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole?
The InChIKey is NVRHZFTZKGZKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-25-13-7-8-15(19(11-13)26-2)21-23-20(24-27-21)12-6-9-18-16(10-12)14-4-3-5-17(14)22-18/h6-11,22H,3-5H2,1-2H3.
What are the key properties of 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole?
5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole has a molecular weight of 361.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 173074385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).