3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one

C20H21N3O3 — CID 67761065

IUPAC3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILES[H]/N=C1\CC=CN1C(=O)[C@@H]1CCCN1C(=O)CCc1cc2ccccc2o1
InChIInChI=1S/C20H21N3O3/c21-18-8-4-12-23(18)20(25)16-6-3-11-22(16)19(24)10-9-15-13-14-5-1-2-7-17(14)26-15/h1-2,4-5,7,12-13,16,21H,3,6,8-11H2/b21-18+/t16-/m0/s1
InChIKeyDKUHJAAXKRLLOZ-QMWCZEAPSA-N
MW351.41 g/mol
LogP3.08
Rot. Bonds4

About 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one

3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 67761065) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID67761065
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILES[H]/N=C1\CC=CN1C(=O)[C@@H]1CCCN1C(=O)CCc1cc2ccccc2o1
InChIInChI=1S/C20H21N3O3/c21-18-8-4-12-23(18)20(25)16-6-3-11-22(16)19(24)10-9-15-13-14-5-1-2-7-17(14)26-15/h1-2,4-5,7,12-13,16,21H,3,6,8-11H2/b21-18+/t16-/m0/s1
InChIKeyDKUHJAAXKRLLOZ-QMWCZEAPSA-N
XLogP3.08
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 67761065) is 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one is [H]/N=C1\CC=CN1C(=O)[C@@H]1CCCN1C(=O)CCc1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is DKUHJAAXKRLLOZ-QMWCZEAPSA-N. The full InChI is InChI=1S/C20H21N3O3/c21-18-8-4-12-23(18)20(25)16-6-3-11-22(16)19(24)10-9-15-13-14-5-1-2-7-17(14)26-15/h1-2,4-5,7,12-13,16,21H,3,6,8-11H2/b21-18+/t16-/m0/s1.
What are the key properties of 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 351.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 67761065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).