1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C22H21BrN2O4 — CID 60553388

IUPAC1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)c2oc3ccc(Br)cc3c2C)cc1
InChIInChI=1S/C22H21BrN2O4/c1-13-17-12-14(23)5-10-19(17)29-20(13)22(27)25-11-3-4-18(25)21(26)24-15-6-8-16(28-2)9-7-15/h5-10,12,18H,3-4,11H2,1-2H3,(H,24,26)
InChIKeyWPSWROBWOORFST-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.76
Rot. Bonds4

About 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 60553388) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID60553388
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)c2oc3ccc(Br)cc3c2C)cc1
InChIInChI=1S/C22H21BrN2O4/c1-13-17-12-14(23)5-10-19(17)29-20(13)22(27)25-11-3-4-18(25)21(26)24-15-6-8-16(28-2)9-7-15/h5-10,12,18H,3-4,11H2,1-2H3,(H,24,26)
InChIKeyWPSWROBWOORFST-UHFFFAOYSA-N
XLogP4.76
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 60553388) is 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)c2oc3ccc(Br)cc3c2C)cc1.
What is the InChIKey of 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is WPSWROBWOORFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-13-17-12-14(23)5-10-19(17)29-20(13)22(27)25-11-3-4-18(25)21(26)24-15-6-8-16(28-2)9-7-15/h5-10,12,18H,3-4,11H2,1-2H3,(H,24,26).
What are the key properties of 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 457.32 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 60553388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).