1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate

C19H15N3O3 — CID 75381035

IUPAC1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCc1nnc(-c2cccc(C(=O)OCc3cccc4[nH]ccc34)c2)o1
InChIInChI=1S/C19H15N3O3/c1-12-21-22-18(25-12)13-4-2-5-14(10-13)19(23)24-11-15-6-3-7-17-16(15)8-9-20-17/h2-10,20H,11H2,1H3
InChIKeyLMUIHIGVGUARLZ-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.88
Rot. Bonds4

About 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate

1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 75381035) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID75381035
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCc1nnc(-c2cccc(C(=O)OCc3cccc4[nH]ccc34)c2)o1
InChIInChI=1S/C19H15N3O3/c1-12-21-22-18(25-12)13-4-2-5-14(10-13)19(23)24-11-15-6-3-7-17-16(15)8-9-20-17/h2-10,20H,11H2,1H3
InChIKeyLMUIHIGVGUARLZ-UHFFFAOYSA-N
XLogP3.88
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1H-indole-4-carboxylate
CID 2733668
[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid ethyl ester
CID 858960
1H-indole-4-carboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44142086
2-(1H-indol-3-yl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 135908466
Methyl 1,10-dihydropyrrolo[2,3-a]carbazole-4-carboxylate
CID 70687077
(E)-N-hydroxy-3-[4-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
CID 118707836
2-(1H-indol-3-yl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 135908467
[5-(1H-Indol-3-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid methyl ester
CID 858961
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-indole
CID 135876310
methyl 3-(1H-indol-3-ylmethyl)-1H-indole-5-carboxylate
CID 137656606
5-[3-(2-fluorophenyl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
CID 68328229
N-tert-butyl-5-[3-(3,6-dihydro-2H-pyran-4-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
CID 90256909

Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate (CID 75381035) is 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate is Cc1nnc(-c2cccc(C(=O)OCc3cccc4[nH]ccc34)c2)o1.
What is the InChIKey of 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is LMUIHIGVGUARLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12-21-22-18(25-12)13-4-2-5-14(10-13)19(23)24-11-15-6-3-7-17-16(15)8-9-20-17/h2-10,20H,11H2,1H3.
What are the key properties of 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate?
1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 333.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-ylmethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 75381035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).