ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate

C27H29N3O3 — CID 90356155

IUPACethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3ccc4[nH]c(C5CCCC5)cc4c3)n2)c(C)c1
InChIInChI=1S/C27H29N3O3/c1-3-32-25(31)13-9-18-8-11-22(17(2)14-18)26-29-27(33-30-26)20-10-12-23-21(15-20)16-24(28-23)19-6-4-5-7-19/h8,10-12,14-16,19,28H,3-7,9,13H2,1-2H3
InChIKeyKFNNVVBITFSYMO-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.35
Rot. Bonds7

About ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate

ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate (PubChem CID 90356155) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
PubChem CID90356155
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nameethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3ccc4[nH]c(C5CCCC5)cc4c3)n2)c(C)c1
InChIInChI=1S/C27H29N3O3/c1-3-32-25(31)13-9-18-8-11-22(17(2)14-18)26-29-27(33-30-26)20-10-12-23-21(15-20)16-24(28-23)19-6-4-5-7-19/h8,10-12,14-16,19,28H,3-7,9,13H2,1-2H3
InChIKeyKFNNVVBITFSYMO-UHFFFAOYSA-N
XLogP6.35
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate (CID 90356155) is ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate is CCOC(=O)CCc1ccc(-c2noc(-c3ccc4[nH]c(C5CCCC5)cc4c3)n2)c(C)c1.
What is the InChIKey of ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate?
The InChIKey is KFNNVVBITFSYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-32-25(31)13-9-18-8-11-22(17(2)14-18)26-29-27(33-30-26)20-10-12-23-21(15-20)16-24(28-23)19-6-4-5-7-19/h8,10-12,14-16,19,28H,3-7,9,13H2,1-2H3.
What are the key properties of ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate?
ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate has a molecular weight of 443.55 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(2-cyclopentyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoate is sourced from PubChem (CID 90356155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).