5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid

C20H12ClN3O3 — CID 177373892

IUPAC5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1cn(Cc2ccccc2Cl)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIInChI=1S/C20H12ClN3O3/c21-16-4-2-1-3-13(16)10-24-11-14(9-22)15-7-12(5-6-18(15)24)19-8-17(20(25)26)23-27-19/h1-8,11H,10H2,(H,25,26)
InChIKeyVDPSEPNZWJJAQN-UHFFFAOYSA-N
MW377.79 g/mol
LogP4.57
Rot. Bonds4

About 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid

5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 177373892) has the molecular formula C20H12ClN3O3 and a molecular weight of 377.79 g/mol. Its IUPAC name is 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID177373892
Molecular FormulaC20H12ClN3O3
Molecular Weight377.79 g/mol
Exact Mass377.06
IUPAC Name5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1cn(Cc2ccccc2Cl)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIInChI=1S/C20H12ClN3O3/c21-16-4-2-1-3-13(16)10-24-11-14(9-22)15-7-12(5-6-18(15)24)19-8-17(20(25)26)23-27-19/h1-8,11H,10H2,(H,25,26)
InChIKeyVDPSEPNZWJJAQN-UHFFFAOYSA-N
XLogP4.57
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid (CID 177373892) is 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid is N#Cc1cn(Cc2ccccc2Cl)c2ccc(-c3cc(C(=O)O)no3)cc12.
What is the InChIKey of 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is VDPSEPNZWJJAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3/c21-16-4-2-1-3-13(16)10-24-11-14(9-22)15-7-12(5-6-18(15)24)19-8-17(20(25)26)23-27-19/h1-8,11H,10H2,(H,25,26).
What are the key properties of 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 377.79 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 177373892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).