ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

C31H29NO7 — CID 155557279

IUPACethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCN3C(=O)C(=O)c4ccccc43)cc12
InChIInChI=1S/C31H29NO7/c1-3-37-31(35)27-24-19-22(15-16-26(24)39-29(27)20-11-13-21(36-2)14-12-20)38-18-8-4-7-17-32-25-10-6-5-9-23(25)28(33)30(32)34/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3
InChIKeyOXWCXFWZLVMSKT-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.06
Rot. Bonds11

About ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate (PubChem CID 155557279) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
PubChem CID155557279
Molecular FormulaC31H29NO7
Molecular Weight527.57 g/mol
Exact Mass527.19
IUPAC Nameethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCN3C(=O)C(=O)c4ccccc43)cc12
InChIInChI=1S/C31H29NO7/c1-3-37-31(35)27-24-19-22(15-16-26(24)39-29(27)20-11-13-21(36-2)14-12-20)38-18-8-4-7-17-32-25-10-6-5-9-23(25)28(33)30(32)34/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3
InChIKeyOXWCXFWZLVMSKT-UHFFFAOYSA-N
XLogP6.06
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate (CID 155557279) is ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCN3C(=O)C(=O)c4ccccc43)cc12.
What is the InChIKey of ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate?
The InChIKey is OXWCXFWZLVMSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO7/c1-3-37-31(35)27-24-19-22(15-16-26(24)39-29(27)20-11-13-21(36-2)14-12-20)38-18-8-4-7-17-32-25-10-6-5-9-23(25)28(33)30(32)34/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3.
What are the key properties of ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate?
ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(2,3-dioxoindol-1-yl)pentoxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 155557279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).