6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid

C28H22Cl3N3O5 — CID 91896084

IUPAC6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(-c3c(Cl)c[n+]([O-])cc3Cl)noc2C(C)Cl)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C28H22Cl3N3O5/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)10-33(3)24(19)9-16)38-13-21-26(32-39-27(21)15(2)29)25-22(30)11-34(37)12-23(25)31/h4-12,15H,13H2,1-3H3,(H,35,36)
InChIKeyYQQXIRGBZGCVPG-UHFFFAOYSA-N
MW586.86 g/mol
LogP7.33
Rot. Bonds7

About 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid

6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (PubChem CID 91896084) has the molecular formula C28H22Cl3N3O5 and a molecular weight of 586.86 g/mol. Its IUPAC name is 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
PubChem CID91896084
Molecular FormulaC28H22Cl3N3O5
Molecular Weight586.86 g/mol
Exact Mass585.06
IUPAC Name6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(-c3c(Cl)c[n+]([O-])cc3Cl)noc2C(C)Cl)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C28H22Cl3N3O5/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)10-33(3)24(19)9-16)38-13-21-26(32-39-27(21)15(2)29)25-22(30)11-34(37)12-23(25)31/h4-12,15H,13H2,1-3H3,(H,35,36)
InChIKeyYQQXIRGBZGCVPG-UHFFFAOYSA-N
XLogP7.33
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (CID 91896084) is 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is Cc1cc(OCc2c(-c3c(Cl)c[n+]([O-])cc3Cl)noc2C(C)Cl)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1.
What is the InChIKey of 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The InChIKey is YQQXIRGBZGCVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3N3O5/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)10-33(3)24(19)9-16)38-13-21-26(32-39-27(21)15(2)29)25-22(30)11-34(37)12-23(25)31/h4-12,15H,13H2,1-3H3,(H,35,36).
What are the key properties of 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid has a molecular weight of 586.86 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 91896084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).