2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid

C32H24ClN3O3 — CID 118059606

IUPAC2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3ccc(C(=O)O)c(Cl)c3)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C32H24ClN3O3/c1-19-30(20(2)39-35-19)23-12-13-24-26(22-11-14-25(32(37)38)27(33)16-22)18-36(29(24)17-23)31(21-8-4-3-5-9-21)28-10-6-7-15-34-28/h3-18,31H,1-2H3,(H,37,38)
InChIKeyUKYPEHIBQINHES-UHFFFAOYSA-N
MW534.02 g/mol
LogP7.96
Rot. Bonds6

About 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid

2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid (PubChem CID 118059606) has the molecular formula C32H24ClN3O3 and a molecular weight of 534.02 g/mol. Its IUPAC name is 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid
PubChem CID118059606
Molecular FormulaC32H24ClN3O3
Molecular Weight534.02 g/mol
Exact Mass533.15
IUPAC Name2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3ccc(C(=O)O)c(Cl)c3)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C32H24ClN3O3/c1-19-30(20(2)39-35-19)23-12-13-24-26(22-11-14-25(32(37)38)27(33)16-22)18-36(29(24)17-23)31(21-8-4-3-5-9-21)28-10-6-7-15-34-28/h3-18,31H,1-2H3,(H,37,38)
InChIKeyUKYPEHIBQINHES-UHFFFAOYSA-N
XLogP7.96
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid (CID 118059606) is 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid is Cc1noc(C)c1-c1ccc2c(-c3ccc(C(=O)O)c(Cl)c3)cn(C(c3ccccc3)c3ccccn3)c2c1.
What is the InChIKey of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid?
The InChIKey is UKYPEHIBQINHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O3/c1-19-30(20(2)39-35-19)23-12-13-24-26(22-11-14-25(32(37)38)27(33)16-22)18-36(29(24)17-23)31(21-8-4-3-5-9-21)28-10-6-7-15-34-28/h3-18,31H,1-2H3,(H,37,38).
What are the key properties of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid?
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid has a molecular weight of 534.02 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid is sourced from PubChem (CID 118059606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).