[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate

C20H17N3O5 — CID 9485299

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3cc4ccccc4[nH]3)n2)cc1OC
InChIInChI=1S/C20H17N3O5/c1-25-16-8-7-13(10-17(16)26-2)19-22-18(28-23-19)11-27-20(24)15-9-12-5-3-4-6-14(12)21-15/h3-10,21H,11H2,1-2H3
InChIKeyBTODBZAZXCPGFR-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.59
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate (PubChem CID 9485299) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate
PubChem CID9485299
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3cc4ccccc4[nH]3)n2)cc1OC
InChIInChI=1S/C20H17N3O5/c1-25-16-8-7-13(10-17(16)26-2)19-22-18(28-23-19)11-27-20(24)15-9-12-5-3-4-6-14(12)21-15/h3-10,21H,11H2,1-2H3
InChIKeyBTODBZAZXCPGFR-UHFFFAOYSA-N
XLogP3.59
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1-pyridinyl)acetate
CID 9458063
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812992
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 39813849
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 167813497
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466227
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 32877640

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate (CID 9485299) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate is COc1ccc(-c2noc(COC(=O)c3cc4ccccc4[nH]3)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate?
The InChIKey is BTODBZAZXCPGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-25-16-8-7-13(10-17(16)26-2)19-22-18(28-23-19)11-27-20(24)15-9-12-5-3-4-6-14(12)21-15/h3-10,21H,11H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate is sourced from PubChem (CID 9485299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).