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

C28H22Cl3N3O4 — CID 91896083

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

6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (PubChem CID 91896083) has the molecular formula C28H22Cl3N3O4 and a molecular weight of 570.86 g/mol. Its IUPAC name is 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
• PubChem CID: 91896083
• Molecular Formula: C28H22Cl3N3O4
• Molecular Weight: 570.86 g/mol
• Exact Mass: 569.07
• IUPAC Name: 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
• SMILES: Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)Cl)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
• InChI: InChI=1S/C28H22Cl3N3O4/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)12-34(3)24(19)9-16)37-13-21-26(33-38-27(21)15(2)29)25-22(30)10-32-11-23(25)31/h4-12,15H,13H2,1-3H3,(H,35,36)
• InChIKey: FKTOPZIAKAZWDV-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.86
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-4-pyridinyl)-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-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (CID 91896083) is 6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-4-pyridinyl)-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-4-pyridinyl)-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-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)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-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?

The InChIKey is FKTOPZIAKAZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3N3O4/c1-14-8-17(5-7-18(14)16-4-6-19-20(28(35)36)12-34(3)24(19)9-16)37-13-21-26(33-38-27(21)15(2)29)25-22(30)10-32-11-23(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-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?

6-[4-[[5-(1-chloroethyl)-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid has a molecular weight of 570.86 g/mol, XLogP of 8.09, 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-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 91896083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).