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

C29H25Cl2N3O5 — CID 42628984

IUPAC6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(-c3c(Cl)c[n+]([O-])cc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C29H25Cl2N3O5/c1-15(2)28-22(27(32-39-28)26-23(30)12-34(37)13-24(26)31)14-38-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)11-33(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
InChIKeyVRMXGSVXDWHDBL-UHFFFAOYSA-N
MW566.44 g/mol
LogP7.15
Rot. Bonds7

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

6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (PubChem CID 42628984) has the molecular formula C29H25Cl2N3O5 and a molecular weight of 566.44 g/mol. Its IUPAC name is 6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
PubChem CID42628984
Molecular FormulaC29H25Cl2N3O5
Molecular Weight566.44 g/mol
Exact Mass565.12
IUPAC Name6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(-c3c(Cl)c[n+]([O-])cc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C29H25Cl2N3O5/c1-15(2)28-22(27(32-39-28)26-23(30)12-34(37)13-24(26)31)14-38-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)11-33(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
InChIKeyVRMXGSVXDWHDBL-UHFFFAOYSA-N
XLogP7.15
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.44
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (CID 42628984) is 6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-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)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1.
What is the InChIKey of 6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The InChIKey is VRMXGSVXDWHDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O5/c1-15(2)28-22(27(32-39-28)26-23(30)12-34(37)13-24(26)31)14-38-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)11-33(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36).
What are the key properties of 6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid has a molecular weight of 566.44 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 42628984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).