5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid

C20H13N3O3 — CID 175428959

IUPAC5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1cn(Cc2ccccc2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIInChI=1S/C20H13N3O3/c21-10-15-12-23(11-13-4-2-1-3-5-13)18-7-6-14(8-16(15)18)19-9-17(20(24)25)22-26-19/h1-9,12H,11H2,(H,24,25)
InChIKeyKHCXNFSJZZHSQD-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.91
Rot. Bonds4

About 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid

5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 175428959) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID175428959
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1cn(Cc2ccccc2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIInChI=1S/C20H13N3O3/c21-10-15-12-23(11-13-4-2-1-3-5-13)18-7-6-14(8-16(15)18)19-9-17(20(24)25)22-26-19/h1-9,12H,11H2,(H,24,25)
InChIKeyKHCXNFSJZZHSQD-UHFFFAOYSA-N
XLogP3.91
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid (CID 175428959) is 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid is N#Cc1cn(Cc2ccccc2)c2ccc(-c3cc(C(=O)O)no3)cc12.
What is the InChIKey of 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is KHCXNFSJZZHSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-10-15-12-23(11-13-4-2-1-3-5-13)18-7-6-14(8-16(15)18)19-9-17(20(24)25)22-26-19/h1-9,12H,11H2,(H,24,25).
What are the key properties of 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid?
5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-3-cyanoindol-5-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 175428959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).