ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate

C44H38N4O8 — CID 13397863

IUPACethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(CCc3ccc4[nH]c(C(=O)OCC)c(CCN5C(=O)c6ccccc6C5=O)c4c3)cc2c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C44H38N4O8/c1-3-55-43(53)37-27(19-21-47-39(49)29-9-5-6-10-30(29)40(47)50)33-23-25(15-17-35(33)45-37)13-14-26-16-18-36-34(24-26)28(38(46-36)44(54)56-4-2)20-22-48-41(51)31-11-7-8-12-32(31)42(48)52/h5-12,15-18,23-24,45-46H,3-4,13-14,19-22H2,1-2H3
InChIKeyYBNZVVGBOIMKOU-UHFFFAOYSA-N
MW750.81 g/mol
LogP6.47
Rot. Bonds13

About ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate

ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate (PubChem CID 13397863) has the molecular formula C44H38N4O8 and a molecular weight of 750.81 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate
PubChem CID13397863
Molecular FormulaC44H38N4O8
Molecular Weight750.81 g/mol
Exact Mass750.27
IUPAC Nameethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(CCc3ccc4[nH]c(C(=O)OCC)c(CCN5C(=O)c6ccccc6C5=O)c4c3)cc2c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C44H38N4O8/c1-3-55-43(53)37-27(19-21-47-39(49)29-9-5-6-10-30(29)40(47)50)33-23-25(15-17-35(33)45-37)13-14-26-16-18-36-34(24-26)28(38(46-36)44(54)56-4-2)20-22-48-41(51)31-11-7-8-12-32(31)42(48)52/h5-12,15-18,23-24,45-46H,3-4,13-14,19-22H2,1-2H3
InChIKeyYBNZVVGBOIMKOU-UHFFFAOYSA-N
XLogP6.47
TPSA158.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate with MolForge

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Related Compounds

Cep 7055
CID 9936664
methyl (1R,12S)-10-(5-methoxycarbonyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888109
methyl (1R,12S)-10-(5-acetyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888153
methyl (1R,12S)-10-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888156
methyl (1R,12S)-10-(5-methyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888203
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8898305
ethyl 5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxylate
CID 44231266
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128
5-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
CID 155549342
CDPI-trimer methyl ester
CID 356692
3-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-5-methyl-1H-indole-2-carboxylic acid ethyl ester
CID 1548079
3-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-1H-indole-2-carboxylic acid ethyl ester
CID 1548458

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate (CID 13397863) is ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(CCc3ccc4[nH]c(C(=O)OCC)c(CCN5C(=O)c6ccccc6C5=O)c4c3)cc2c1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate?
The InChIKey is YBNZVVGBOIMKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O8/c1-3-55-43(53)37-27(19-21-47-39(49)29-9-5-6-10-30(29)40(47)50)33-23-25(15-17-35(33)45-37)13-14-26-16-18-36-34(24-26)28(38(46-36)44(54)56-4-2)20-22-48-41(51)31-11-7-8-12-32(31)42(48)52/h5-12,15-18,23-24,45-46H,3-4,13-14,19-22H2,1-2H3.
What are the key properties of ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate?
ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate has a molecular weight of 750.81 g/mol, XLogP of 6.47, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-ethoxycarbonyl-1H-indol-5-yl]ethyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 13397863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).