6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid

C30H24Cl2N2O4 — CID 24752299

IUPAC6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C30H24Cl2N2O4/c1-16-12-19(9-11-20(16)18-8-10-21-22(30(35)36)14-34(2)26(21)13-18)37-15-23-28(33-38-29(23)17-6-7-17)27-24(31)4-3-5-25(27)32/h3-5,8-14,17H,6-7,15H2,1-2H3,(H,35,36)
InChIKeyQOSBUFDWTQHHPA-UHFFFAOYSA-N
MW547.44 g/mol
LogP8.27
Rot. Bonds7

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

6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (PubChem CID 24752299) has the molecular formula C30H24Cl2N2O4 and a molecular weight of 547.44 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
PubChem CID24752299
Molecular FormulaC30H24Cl2N2O4
Molecular Weight547.44 g/mol
Exact Mass546.11
IUPAC Name6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
SMILESCc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIInChI=1S/C30H24Cl2N2O4/c1-16-12-19(9-11-20(16)18-8-10-21-22(30(35)36)14-34(2)26(21)13-18)37-15-23-28(33-38-29(23)17-6-7-17)27-24(31)4-3-5-25(27)32/h3-5,8-14,17H,6-7,15H2,1-2H3,(H,35,36)
InChIKeyQOSBUFDWTQHHPA-UHFFFAOYSA-N
XLogP8.27
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid (CID 24752299) is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1.
What is the InChIKey of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
The InChIKey is QOSBUFDWTQHHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O4/c1-16-12-19(9-11-20(16)18-8-10-21-22(30(35)36)14-34(2)26(21)13-18)37-15-23-28(33-38-29(23)17-6-7-17)27-24(31)4-3-5-25(27)32/h3-5,8-14,17H,6-7,15H2,1-2H3,(H,35,36).
What are the key properties of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid has a molecular weight of 547.44 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 24752299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).