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

C19H14N4O5 — CID 46826920

IUPAC1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate
SMILESCC(OC(=O)c1c[nH]c2ccccc12)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H14N4O5/c1-11(27-19(24)15-10-20-16-5-3-2-4-14(15)16)17-21-22-18(28-17)12-6-8-13(9-7-12)23(25)26/h2-11,20H,1H3
InChIKeyDQOUOKWICVMYML-UHFFFAOYSA-N
MW378.34 g/mol
LogP4.04
Rot. Bonds5

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

1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate (PubChem CID 46826920) has the molecular formula C19H14N4O5 and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate
PubChem CID46826920
Molecular FormulaC19H14N4O5
Molecular Weight378.34 g/mol
Exact Mass378.10
IUPAC Name1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate
SMILESCC(OC(=O)c1c[nH]c2ccccc12)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C19H14N4O5/c1-11(27-19(24)15-10-20-16-5-3-2-4-14(15)16)17-21-22-18(28-17)12-6-8-13(9-7-12)23(25)26/h2-11,20H,1H3
InChIKeyDQOUOKWICVMYML-UHFFFAOYSA-N
XLogP4.04
TPSA124.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-3-methylbenzoate
CID 7701394
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666501
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4,5-difluorobenzoate
CID 7699899
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-5-methoxybenzoate
CID 7716244
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate?
The IUPAC name of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate (CID 46826920) is 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate?
The canonical SMILES for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate is CC(OC(=O)c1c[nH]c2ccccc12)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate?
The InChIKey is DQOUOKWICVMYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5/c1-11(27-19(24)15-10-20-16-5-3-2-4-14(15)16)17-21-22-18(28-17)12-6-8-13(9-7-12)23(25)26/h2-11,20H,1H3.
What are the key properties of 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate?
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate has a molecular weight of 378.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 1H-indole-3-carboxylate is sourced from PubChem (CID 46826920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).