3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid

C28H22Cl2N2O6S — CID 25166754

IUPAC3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H22Cl2N2O6S/c1-16(2)27-21(26(31-38-27)25-22(29)7-4-8-23(25)30)15-37-19-9-10-24-17(13-19)11-12-32(24)39(35,36)20-6-3-5-18(14-20)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)
InChIKeyFLCYQOXMJYAMLK-UHFFFAOYSA-N
MW585.47 g/mol
LogP7.24
Rot. Bonds8

About 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid

3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid (PubChem CID 25166754) has the molecular formula C28H22Cl2N2O6S and a molecular weight of 585.47 g/mol. Its IUPAC name is 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid
PubChem CID25166754
Molecular FormulaC28H22Cl2N2O6S
Molecular Weight585.47 g/mol
Exact Mass584.06
IUPAC Name3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H22Cl2N2O6S/c1-16(2)27-21(26(31-38-27)25-22(29)7-4-8-23(25)30)15-37-19-9-10-24-17(13-19)11-12-32(24)39(35,36)20-6-3-5-18(14-20)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)
InChIKeyFLCYQOXMJYAMLK-UHFFFAOYSA-N
XLogP7.24
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-{[3-(2,6-Dichlorophenyl)-5-(Propan-2-Yl)-1,2-Oxazol-4-Yl]methoxy}phenyl)-1h-Indole-3-Carboxylic Acid
CID 25108827
3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
CID 25167372
Anthranilic acid deriv., 34
CID 25263387
3-{[5-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazoly]methyl}oxy)-1H-indol-1-yl]carbonyl}benzoic acid
CID 25165363
4-{[5-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1H-indol-1-yl]methyl}benzoic acid
CID 25165568
3-{[6-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1H-indol-3-yl]methyl}benzoic acid
CID 25167167
3-[5-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1H-indol-2-yl]benzoic acid
CID 25167170
1-[[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
CID 56673082
3-[[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-indol-3-yl]methyl]benzoic acid
CID 25166970
3-{[5-({[3-{[(2,6-dichloro-4-fluorophenyl)oxy]methyl}-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1H-indol-1-yl]methyl}benzoic acid
CID 25165569
methyl 3-{[5-({[3-{[(2,6-dichloro-4-fluorophenyl)oxy]methyl}-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)-1H-indol-1-yl]methyl}benzoate
CID 58138477
Methyl 4-[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]-(trifluoromethyl)sulfamoyl]benzoate
CID 67286722

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid (CID 25166754) is 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid?
The InChIKey is FLCYQOXMJYAMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O6S/c1-16(2)27-21(26(31-38-27)25-22(29)7-4-8-23(25)30)15-37-19-9-10-24-17(13-19)11-12-32(24)39(35,36)20-6-3-5-18(14-20)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34).
What are the key properties of 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid?
3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid has a molecular weight of 585.47 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]indol-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 25166754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).