(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

C30H31N3O3 — CID 152800379

About (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone

(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (PubChem CID 152800379) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
• PubChem CID: 152800379
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2oc(-c3ccc(N)cc3)cc2c1)c1ccccc1
• InChI: InChI=1S/C30H31N3O3/c1-32(2)29(22-7-4-3-5-8-22)30(35)33-16-6-9-25(33)26(34)18-20-10-15-27-23(17-20)19-28(36-27)21-11-13-24(31)14-12-21/h3-5,7-8,10-15,17,19,25,29H,6,9,16,18,31H2,1-2H3/t25-,29+/m0/s1
• InChIKey: SNGMRFMQBXBIEE-ABYGYWHVSA-N
• XLogP: 5.09
• TPSA: 79.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?

The IUPAC name of (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone (CID 152800379) is (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone.

What is the SMILES notation for (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?

The canonical SMILES for (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2oc(-c3ccc(N)cc3)cc2c1)c1ccccc1.

What is the InChIKey of (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?

The InChIKey is SNGMRFMQBXBIEE-ABYGYWHVSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-32(2)29(22-7-4-3-5-8-22)30(35)33-16-6-9-25(33)26(34)18-20-10-15-27-23(17-20)19-28(36-27)21-11-13-24(31)14-12-21/h3-5,7-8,10-15,17,19,25,29H,6,9,16,18,31H2,1-2H3/t25-,29+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone?

(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone has a molecular weight of 481.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone is sourced from PubChem (CID 152800379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).