5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid

C13H9ClN2O3 — CID 112753435

IUPAC5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1Cn1ccc2ccc(Cl)cc21
InChIInChI=1S/C13H9ClN2O3/c14-9-2-1-8-3-4-16(11(8)5-9)7-12-10(13(17)18)6-15-19-12/h1-6H,7H2,(H,17,18)
InChIKeyQNGFPOCDVKNLEA-UHFFFAOYSA-N
MW276.68 g/mol
LogP3.03
Rot. Bonds3

About 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid

5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 112753435) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID112753435
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1cnoc1Cn1ccc2ccc(Cl)cc21
InChIInChI=1S/C13H9ClN2O3/c14-9-2-1-8-3-4-16(11(8)5-9)7-12-10(13(17)18)6-15-19-12/h1-6H,7H2,(H,17,18)
InChIKeyQNGFPOCDVKNLEA-UHFFFAOYSA-N
XLogP3.03
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloroindol-1-yl)methyl]benzoic acid
CID 43473250
5-[(6-chloroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43163558
5-(6-chloro-1-methylindol-2-yl)-1,2-oxazole-4-carboxylic acid
CID 115109327
1-[(2,5-dichlorophenyl)methyl]indole-6-carboxylic acid
CID 65317256
1-[(5-chloro-2-fluorophenyl)methyl]indole-6-carboxylic acid
CID 103047013
6-chloro-1-[(3,4-difluorophenyl)methyl]indole
CID 116620611
2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
3-[(6-chloroindol-1-yl)methyl]-1,2,4-oxadiazole
CID 116620553
6-chloro-1-[(4-chloro-2-fluorophenyl)methyl]indole
CID 114859541
5-(6-chloroindol-1-yl)pentanamide
CID 114281787
2-[(6-chloroindol-1-yl)methyl]-4,5-dimethyl-1,3-oxazole
CID 116620548
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid (CID 112753435) is 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1cnoc1Cn1ccc2ccc(Cl)cc21.
What is the InChIKey of 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is QNGFPOCDVKNLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-9-2-1-8-3-4-16(11(8)5-9)7-12-10(13(17)18)6-15-19-12/h1-6H,7H2,(H,17,18).
What are the key properties of 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid?
5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 276.68 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloroindol-1-yl)methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 112753435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).