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

C20H16N2O3 — CID 153411027

IUPAC3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1cccc2c1ccn2Cc1ccc(-c2cc(C(=O)O)on2)cc1
InChIInChI=1S/C20H16N2O3/c1-13-3-2-4-18-16(13)9-10-22(18)12-14-5-7-15(8-6-14)17-11-19(20(23)24)25-21-17/h2-11H,12H2,1H3,(H,23,24)
InChIKeyARJXFFZUYNJMKE-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.35
Rot. Bonds4

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

3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 153411027) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID153411027
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1cccc2c1ccn2Cc1ccc(-c2cc(C(=O)O)on2)cc1
InChIInChI=1S/C20H16N2O3/c1-13-3-2-4-18-16(13)9-10-22(18)12-14-5-7-15(8-6-14)17-11-19(20(23)24)25-21-17/h2-11H,12H2,1H3,(H,23,24)
InChIKeyARJXFFZUYNJMKE-UHFFFAOYSA-N
XLogP4.35
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117465659
3-[(4-methylindol-1-yl)methyl]benzamide
CID 116620217
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
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1-[(4-chloro-3-fluorophenyl)methyl]-4-methylindole
CID 107887790
3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
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3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117375396
3-(3-methyl-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373604
3-(3-methyl-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373607
1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
CID 10130602
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375835
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid (CID 153411027) is 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid is Cc1cccc2c1ccn2Cc1ccc(-c2cc(C(=O)O)on2)cc1.
What is the InChIKey of 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is ARJXFFZUYNJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-13-3-2-4-18-16(13)9-10-22(18)12-14-5-7-15(8-6-14)17-11-19(20(23)24)25-21-17/h2-11H,12H2,1H3,(H,23,24).
What are the key properties of 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylindol-1-yl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 153411027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).