5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid

C20H12BrN3O3 — CID 175428970

IUPAC5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1cn(Cc2ccc(Br)cc2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIInChI=1S/C20H12BrN3O3/c21-15-4-1-12(2-5-15)10-24-11-14(9-22)16-7-13(3-6-18(16)24)19-8-17(20(25)26)23-27-19/h1-8,11H,10H2,(H,25,26)
InChIKeySQAWOHXUGBVBRC-UHFFFAOYSA-N
MW422.24 g/mol
LogP4.68
Rot. Bonds4

About 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid

5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 175428970) has the molecular formula C20H12BrN3O3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID175428970
Molecular FormulaC20H12BrN3O3
Molecular Weight422.24 g/mol
Exact Mass421.01
IUPAC Name5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1cn(Cc2ccc(Br)cc2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIInChI=1S/C20H12BrN3O3/c21-15-4-1-12(2-5-15)10-24-11-14(9-22)16-7-13(3-6-18(16)24)19-8-17(20(25)26)23-27-19/h1-8,11H,10H2,(H,25,26)
InChIKeySQAWOHXUGBVBRC-UHFFFAOYSA-N
XLogP4.68
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid (CID 175428970) is 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid is N#Cc1cn(Cc2ccc(Br)cc2)c2ccc(-c3cc(C(=O)O)no3)cc12.
What is the InChIKey of 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is SQAWOHXUGBVBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O3/c21-15-4-1-12(2-5-15)10-24-11-14(9-22)16-7-13(3-6-18(16)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-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid?
5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 422.24 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 175428970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).