N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide

C22H22N2O6 — CID 134715333

IUPACN-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc2oc(C(=O)c3cc(O)c(O)c(O)c3)cc2c1
InChIInChI=1S/C22H22N2O6/c25-16-10-15(11-17(26)21(16)28)20(27)19-12-14-9-13(3-4-18(14)30-19)22(29)23-5-8-24-6-1-2-7-24/h3-4,9-12,25-26,28H,1-2,5-8H2,(H,23,29)
InChIKeyFQUBMOYVKLVEKR-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.61
Rot. Bonds6

About N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide

N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide (PubChem CID 134715333) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide
PubChem CID134715333
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc2oc(C(=O)c3cc(O)c(O)c(O)c3)cc2c1
InChIInChI=1S/C22H22N2O6/c25-16-10-15(11-17(26)21(16)28)20(27)19-12-14-9-13(3-4-18(14)30-19)22(29)23-5-8-24-6-1-2-7-24/h3-4,9-12,25-26,28H,1-2,5-8H2,(H,23,29)
InChIKeyFQUBMOYVKLVEKR-UHFFFAOYSA-N
XLogP2.61
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide (CID 134715333) is N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide is O=C(NCCN1CCCC1)c1ccc2oc(C(=O)c3cc(O)c(O)c(O)c3)cc2c1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide?
The InChIKey is FQUBMOYVKLVEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c25-16-10-15(11-17(26)21(16)28)20(27)19-12-14-9-13(3-4-18(14)30-19)22(29)23-5-8-24-6-1-2-7-24/h3-4,9-12,25-26,28H,1-2,5-8H2,(H,23,29).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide?
N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trihydroxybenzoyl)-1-benzofuran-5-carboxamide is sourced from PubChem (CID 134715333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).