benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate

C28H26N2O5 — CID 10552313

IUPACbenzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
SMILESCc1c(C(=O)C(N)=O)c2c(O[C@@H](C)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C28H26N2O5/c1-18-24(26(31)27(29)32)25-22(30(18)16-20-10-5-3-6-11-20)14-9-15-23(25)35-19(2)28(33)34-17-21-12-7-4-8-13-21/h3-15,19H,16-17H2,1-2H3,(H2,29,32)/t19-/m0/s1
InChIKeyCXYOOOYYIAQEGI-IBGZPJMESA-N
MW470.53 g/mol
LogP4.18
Rot. Bonds9

About benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate

benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate (PubChem CID 10552313) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
PubChem CID10552313
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Namebenzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
SMILESCc1c(C(=O)C(N)=O)c2c(O[C@@H](C)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C28H26N2O5/c1-18-24(26(31)27(29)32)25-22(30(18)16-20-10-5-3-6-11-20)14-9-15-23(25)35-19(2)28(33)34-17-21-12-7-4-8-13-21/h3-15,19H,16-17H2,1-2H3,(H2,29,32)/t19-/m0/s1
InChIKeyCXYOOOYYIAQEGI-IBGZPJMESA-N
XLogP4.18
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate
CID 91192628
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
benzyl (2R)-2-(1-benzyl-2-methylindol-4-yl)oxypropanoate
CID 10573011
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate?
The IUPAC name of benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate (CID 10552313) is benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate.
What is the SMILES notation for benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate?
The canonical SMILES for benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate is Cc1c(C(=O)C(N)=O)c2c(O[C@@H](C)C(=O)OCc3ccccc3)cccc2n1Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate?
The InChIKey is CXYOOOYYIAQEGI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26N2O5/c1-18-24(26(31)27(29)32)25-22(30(18)16-20-10-5-3-6-11-20)14-9-15-23(25)35-19(2)28(33)34-17-21-12-7-4-8-13-21/h3-15,19H,16-17H2,1-2H3,(H2,29,32)/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate?
benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate has a molecular weight of 470.53 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate is sourced from PubChem (CID 10552313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).