2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid

C49H38ClFN2O10 — CID 68815936

IUPAC2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid
SMILESCOc1cc(COc2ccc(-n3cc(C(=O)C(=O)O)c4cc(F)ccc43)cc2)cc(OC)c1.Cc1ccc2c(c1)c(C(=O)C(=O)O)cn2-c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H20FNO6.C24H18ClNO4/c1-31-19-9-15(10-20(12-19)32-2)14-33-18-6-4-17(5-7-18)27-13-22(24(28)25(29)30)21-11-16(26)3-8-23(21)27;1-15-5-10-22-20(11-15)21(23(27)24(28)29)13-26(22)18-6-8-19(9-7-18)30-14-16-3-2-4-17(25)12-16/h3-13H,14H2,1-2H3,(H,29,30);2-13H,14H2,1H3,(H,28,29)
InChIKeyUWVLBOJTFIQFOY-UHFFFAOYSA-N
MW869.30 g/mol
LogP10.07
Rot. Bonds14

About 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid

2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid (PubChem CID 68815936) has the molecular formula C49H38ClFN2O10 and a molecular weight of 869.30 g/mol. Its IUPAC name is 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid
PubChem CID68815936
Molecular FormulaC49H38ClFN2O10
Molecular Weight869.30 g/mol
Exact Mass868.22
IUPAC Name2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid
SMILESCOc1cc(COc2ccc(-n3cc(C(=O)C(=O)O)c4cc(F)ccc43)cc2)cc(OC)c1.Cc1ccc2c(c1)c(C(=O)C(=O)O)cn2-c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H20FNO6.C24H18ClNO4/c1-31-19-9-15(10-20(12-19)32-2)14-33-18-6-4-17(5-7-18)27-13-22(24(28)25(29)30)21-11-16(26)3-8-23(21)27;1-15-5-10-22-20(11-15)21(23(27)24(28)29)13-26(22)18-6-8-19(9-7-18)30-14-16-3-2-4-17(25)12-16/h3-13H,14H2,1-2H3,(H,29,30);2-13H,14H2,1H3,(H,28,29)
InChIKeyUWVLBOJTFIQFOY-UHFFFAOYSA-N
XLogP10.07
TPSA155.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.30
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid (CID 68815936) is 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid is COc1cc(COc2ccc(-n3cc(C(=O)C(=O)O)c4cc(F)ccc43)cc2)cc(OC)c1.Cc1ccc2c(c1)c(C(=O)C(=O)O)cn2-c1ccc(OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid?
The InChIKey is UWVLBOJTFIQFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO6.C24H18ClNO4/c1-31-19-9-15(10-20(12-19)32-2)14-33-18-6-4-17(5-7-18)27-13-22(24(28)25(29)30)21-11-16(26)3-8-23(21)27;1-15-5-10-22-20(11-15)21(23(27)24(28)29)13-26(22)18-6-8-19(9-7-18)30-14-16-3-2-4-17(25)12-16/h3-13H,14H2,1-2H3,(H,29,30);2-13H,14H2,1H3,(H,28,29).
What are the key properties of 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid?
2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid has a molecular weight of 869.30 g/mol, XLogP of 10.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid;2-[1-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-fluoroindol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 68815936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).