(3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate

C24H26N2O5 — CID 22959226

IUPAC(3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate
SMILESCc1c(Cc2ccccc2)c2cccc(OCOC(=O)C(C)(C)C)c2n1C(=O)C(N)=O
InChIInChI=1S/C24H26N2O5/c1-15-18(13-16-9-6-5-7-10-16)17-11-8-12-19(20(17)26(15)22(28)21(25)27)30-14-31-23(29)24(2,3)4/h5-12H,13-14H2,1-4H3,(H2,25,27)
InChIKeyXBAZAPPNRFYILS-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.59
Rot. Bonds5

About (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate

(3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate (PubChem CID 22959226) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate
PubChem CID22959226
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate
SMILESCc1c(Cc2ccccc2)c2cccc(OCOC(=O)C(C)(C)C)c2n1C(=O)C(N)=O
InChIInChI=1S/C24H26N2O5/c1-15-18(13-16-9-6-5-7-10-16)17-11-8-12-19(20(17)26(15)22(28)21(25)27)30-14-31-23(29)24(2,3)4/h5-12H,13-14H2,1-4H3,(H2,25,27)
InChIKeyXBAZAPPNRFYILS-UHFFFAOYSA-N
XLogP3.59
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate (CID 22959226) is (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate is Cc1c(Cc2ccccc2)c2cccc(OCOC(=O)C(C)(C)C)c2n1C(=O)C(N)=O.
What is the InChIKey of (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate?
The InChIKey is XBAZAPPNRFYILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15-18(13-16-9-6-5-7-10-16)17-11-8-12-19(20(17)26(15)22(28)21(25)27)30-14-31-23(29)24(2,3)4/h5-12H,13-14H2,1-4H3,(H2,25,27).
What are the key properties of (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate?
(3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate has a molecular weight of 422.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-methyl-1-oxamoylindol-7-yl)oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 22959226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).