[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

C21H17N3O4 — CID 30656820

IUPAC[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCc1noc(-c2ccc(C(=O)O[C@H](C)C(=O)c3c[nH]c4ccccc34)cc2)n1
InChIInChI=1S/C21H17N3O4/c1-12(19(25)17-11-22-18-6-4-3-5-16(17)18)27-21(26)15-9-7-14(8-10-15)20-23-13(2)24-28-20/h3-12,22H,1-2H3/t12-/m1/s1
InChIKeyLZRUSUJPYDCOMT-GFCCVEGCSA-N
MW375.38 g/mol
LogP3.95
Rot. Bonds5

About [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 30656820) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID30656820
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCc1noc(-c2ccc(C(=O)O[C@H](C)C(=O)c3c[nH]c4ccccc34)cc2)n1
InChIInChI=1S/C21H17N3O4/c1-12(19(25)17-11-22-18-6-4-3-5-16(17)18)27-21(26)15-9-7-14(8-10-15)20-23-13(2)24-28-20/h3-12,22H,1-2H3/t12-/m1/s1
InChIKeyLZRUSUJPYDCOMT-GFCCVEGCSA-N
XLogP3.95
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 47009507
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387014
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 43001103
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753077
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 55325807
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] quinoxaline-2-carboxylate
CID 30060169
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889015
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (CID 30656820) is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is Cc1noc(-c2ccc(C(=O)O[C@H](C)C(=O)c3c[nH]c4ccccc34)cc2)n1.
What is the InChIKey of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is LZRUSUJPYDCOMT-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-12(19(25)17-11-22-18-6-4-3-5-16(17)18)27-21(26)15-9-7-14(8-10-15)20-23-13(2)24-28-20/h3-12,22H,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 375.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 30656820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).