dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate

C40H57N3O7 — CID 70133306

IUPACdimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate
SMILESCCCCCCCCCCCCCCC(CNC(C(=O)OC)C(=O)OC)Oc1cccc2c1c(C(=O)C(N)=O)c(CC)n2Cc1ccccc1
InChIInChI=1S/C40H57N3O7/c1-5-7-8-9-10-11-12-13-14-15-16-20-24-30(27-42-36(39(46)48-3)40(47)49-4)50-33-26-21-25-32-34(33)35(37(44)38(41)45)31(6-2)43(32)28-29-22-18-17-19-23-29/h17-19,21-23,25-26,30,36,42H,5-16,20,24,27-28H2,1-4H3,(H2,41,45)
InChIKeyWSUNVHOZFDJZAH-UHFFFAOYSA-N
MW691.91 g/mol
LogP7.06
Rot. Bonds25

About dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate

dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate (PubChem CID 70133306) has the molecular formula C40H57N3O7 and a molecular weight of 691.91 g/mol. Its IUPAC name is dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate
PubChem CID70133306
Molecular FormulaC40H57N3O7
Molecular Weight691.91 g/mol
Exact Mass691.42
IUPAC Namedimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate
SMILESCCCCCCCCCCCCCCC(CNC(C(=O)OC)C(=O)OC)Oc1cccc2c1c(C(=O)C(N)=O)c(CC)n2Cc1ccccc1
InChIInChI=1S/C40H57N3O7/c1-5-7-8-9-10-11-12-13-14-15-16-20-24-30(27-42-36(39(46)48-3)40(47)49-4)50-33-26-21-25-32-34(33)35(37(44)38(41)45)31(6-2)43(32)28-29-22-18-17-19-23-29/h17-19,21-23,25-26,30,36,42H,5-16,20,24,27-28H2,1-4H3,(H2,41,45)
InChIKeyWSUNVHOZFDJZAH-UHFFFAOYSA-N
XLogP7.06
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.91
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
N-(benzenesulfonyl)-2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxypropanamide
CID 24950868
3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid
CID 10788995
methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate
CID 91192628
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
2-[1-benzyl-2-ethyl-4-(2-nitroso-2-oxoethoxy)pyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 89359022
[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
CID 67727148

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate?
The IUPAC name of dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate (CID 70133306) is dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate?
The canonical SMILES for dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate is CCCCCCCCCCCCCCC(CNC(C(=O)OC)C(=O)OC)Oc1cccc2c1c(C(=O)C(N)=O)c(CC)n2Cc1ccccc1.
What is the InChIKey of dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate?
The InChIKey is WSUNVHOZFDJZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N3O7/c1-5-7-8-9-10-11-12-13-14-15-16-20-24-30(27-42-36(39(46)48-3)40(47)49-4)50-33-26-21-25-32-34(33)35(37(44)38(41)45)31(6-2)43(32)28-29-22-18-17-19-23-29/h17-19,21-23,25-26,30,36,42H,5-16,20,24,27-28H2,1-4H3,(H2,41,45).
What are the key properties of dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate?
dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate has a molecular weight of 691.91 g/mol, XLogP of 7.06, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate is sourced from PubChem (CID 70133306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).