methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid

C49H52N6O8 — CID 159439535

IUPACmethyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid
SMILESCOC(=O)C(C)(C)Oc1cccc2c1cnn2CCCc1nc(-c2ccccc2)oc1C.Cc1oc(-c2ccccc2)nc1CCCn1ncc2c(OC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C25H27N3O4.C24H25N3O4/c1-17-20(27-23(31-17)18-10-6-5-7-11-18)12-9-15-28-21-13-8-14-22(19(21)16-26-28)32-25(2,3)24(29)30-4;1-16-19(26-22(30-16)17-9-5-4-6-10-17)11-8-14-27-20-12-7-13-21(18(20)15-25-27)31-24(2,3)23(28)29/h5-8,10-11,13-14,16H,9,12,15H2,1-4H3;4-7,9-10,12-13,15H,8,11,14H2,1-3H3,(H,28,29)
InChIKeyLRZOTZCZPWUMDW-UHFFFAOYSA-N
MW852.99 g/mol
LogP9.84
Rot. Bonds16

About methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid

methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid (PubChem CID 159439535) has the molecular formula C49H52N6O8 and a molecular weight of 852.99 g/mol. Its IUPAC name is methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid
PubChem CID159439535
Molecular FormulaC49H52N6O8
Molecular Weight852.99 g/mol
Exact Mass852.38
IUPAC Namemethyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid
SMILESCOC(=O)C(C)(C)Oc1cccc2c1cnn2CCCc1nc(-c2ccccc2)oc1C.Cc1oc(-c2ccccc2)nc1CCCn1ncc2c(OC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C25H27N3O4.C24H25N3O4/c1-17-20(27-23(31-17)18-10-6-5-7-11-18)12-9-15-28-21-13-8-14-22(19(21)16-26-28)32-25(2,3)24(29)30-4;1-16-19(26-22(30-16)17-9-5-4-6-10-17)11-8-14-27-20-12-7-13-21(18(20)15-25-27)31-24(2,3)23(28)29/h5-8,10-11,13-14,16H,9,12,15H2,1-4H3;4-7,9-10,12-13,15H,8,11,14H2,1-3H3,(H,28,29)
InChIKeyLRZOTZCZPWUMDW-UHFFFAOYSA-N
XLogP9.84
TPSA169.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid?
The IUPAC name of methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid (CID 159439535) is methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid.
What is the SMILES notation for methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid?
The canonical SMILES for methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid is COC(=O)C(C)(C)Oc1cccc2c1cnn2CCCc1nc(-c2ccccc2)oc1C.Cc1oc(-c2ccccc2)nc1CCCn1ncc2c(OC(C)(C)C(=O)O)cccc21.
What is the InChIKey of methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid?
The InChIKey is LRZOTZCZPWUMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4.C24H25N3O4/c1-17-20(27-23(31-17)18-10-6-5-7-11-18)12-9-15-28-21-13-8-14-22(19(21)16-26-28)32-25(2,3)24(29)30-4;1-16-19(26-22(30-16)17-9-5-4-6-10-17)11-8-14-27-20-12-7-13-21(18(20)15-25-27)31-24(2,3)23(28)29/h5-8,10-11,13-14,16H,9,12,15H2,1-4H3;4-7,9-10,12-13,15H,8,11,14H2,1-3H3,(H,28,29).
What are the key properties of methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid?
methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid has a molecular weight of 852.99 g/mol, XLogP of 9.84, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoate;2-methyl-2-[1-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]indazol-4-yl]oxypropanoic acid is sourced from PubChem (CID 159439535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).