methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate

C29H28N2O5 — CID 10528864

IUPACmethyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate
SMILESCOC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)C)c(C(=O)C(N)=O)c12
InChIInChI=1S/C29H28N2O5/c1-18(2)25-22(16-20-12-7-8-13-21(20)19-10-5-4-6-11-19)31-15-9-14-23(36-17-24(32)35-3)27(31)26(25)28(33)29(30)34/h4-15,18H,16-17H2,1-3H3,(H2,30,34)
InChIKeyBLKZRCSKXHYACS-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.54
Rot. Bonds9

About methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate

methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate (PubChem CID 10528864) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate
PubChem CID10528864
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namemethyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate
SMILESCOC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)C)c(C(=O)C(N)=O)c12
InChIInChI=1S/C29H28N2O5/c1-18(2)25-22(16-20-12-7-8-13-21(20)19-10-5-4-6-11-19)31-15-9-14-23(36-17-24(32)35-3)27(31)26(25)28(33)29(30)34/h4-15,18H,16-17H2,1-3H3,(H2,30,34)
InChIKeyBLKZRCSKXHYACS-UHFFFAOYSA-N
XLogP4.54
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate?
The IUPAC name of methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate (CID 10528864) is methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate is COC(=O)COc1cccn2c(Cc3ccccc3-c3ccccc3)c(C(C)C)c(C(=O)C(N)=O)c12.
What is the InChIKey of methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate?
The InChIKey is BLKZRCSKXHYACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-18(2)25-22(16-20-12-7-8-13-21(20)19-10-5-4-6-11-19)31-15-9-14-23(36-17-24(32)35-3)27(31)26(25)28(33)29(30)34/h4-15,18H,16-17H2,1-3H3,(H2,30,34).
What are the key properties of methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate?
methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate has a molecular weight of 484.55 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-oxamoyl-3-[(2-phenylphenyl)methyl]-2-propan-2-ylindolizin-8-yl]oxyacetate is sourced from PubChem (CID 10528864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).