ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate

C26H22N2O5 — CID 44582856

IUPACethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate
SMILESCCOC(=O)CCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
InChIInChI=1S/C26H22N2O5/c1-3-32-21(29)12-11-15-7-6-9-17-18(13-28(2)24(15)17)22-23(26(31)27-25(22)30)19-14-33-20-10-5-4-8-16(19)20/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,30,31)
InChIKeyNTBZBLYGADQZHY-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.99
Rot. Bonds6

About ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate

ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate (PubChem CID 44582856) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate
PubChem CID44582856
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Nameethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate
SMILESCCOC(=O)CCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
InChIInChI=1S/C26H22N2O5/c1-3-32-21(29)12-11-15-7-6-9-17-18(13-28(2)24(15)17)22-23(26(31)27-25(22)30)19-14-33-20-10-5-4-8-16(19)20/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,30,31)
InChIKeyNTBZBLYGADQZHY-UHFFFAOYSA-N
XLogP3.99
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate?
The IUPAC name of ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate (CID 44582856) is ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate is CCOC(=O)CCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12.
What is the InChIKey of ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate?
The InChIKey is NTBZBLYGADQZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-3-32-21(29)12-11-15-7-6-9-17-18(13-28(2)24(15)17)22-23(26(31)27-25(22)30)19-14-33-20-10-5-4-8-16(19)20/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,30,31).
What are the key properties of ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate?
ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate has a molecular weight of 442.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-1-methylindol-7-yl]propanoate is sourced from PubChem (CID 44582856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).