[5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone

C31H29ClN4O3 — CID 166789338

About [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone

[5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone (PubChem CID 166789338) has the molecular formula C31H29ClN4O3 and a molecular weight of 541.05 g/mol. Its IUPAC name is [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone
• PubChem CID: 166789338
• Molecular Formula: C31H29ClN4O3
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.19
• IUPAC Name: [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone
• SMILES: C=Nc1[nH]ccc1/C(=C\C)c1cc(Cl)cc2c1OC(C(=O)N1CCC(O)(c3cccc4ncccc34)CC1)C2
• InChI: InChI=1S/C31H29ClN4O3/c1-3-21(22-9-13-35-29(22)33-2)24-18-20(32)16-19-17-27(39-28(19)24)30(37)36-14-10-31(38,11-15-36)25-7-4-8-26-23(25)6-5-12-34-26/h3-9,12-13,16,18,27,35,38H,2,10-11,14-15,17H2,1H3/b21-3+
• InChIKey: GWPFEFSISQSXCH-WSVFEZOKSA-N
• XLogP: 5.81
• TPSA: 90.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone?

The IUPAC name of [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone (CID 166789338) is [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone?

The canonical SMILES for [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone is C=Nc1[nH]ccc1/C(=C\C)c1cc(Cl)cc2c1OC(C(=O)N1CCC(O)(c3cccc4ncccc34)CC1)C2.

What is the InChIKey of [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone?

The InChIKey is GWPFEFSISQSXCH-WSVFEZOKSA-N. The full InChI is InChI=1S/C31H29ClN4O3/c1-3-21(22-9-13-35-29(22)33-2)24-18-20(32)16-19-17-27(39-28(19)24)30(37)36-14-10-31(38,11-15-36)25-7-4-8-26-23(25)6-5-12-34-26/h3-9,12-13,16,18,27,35,38H,2,10-11,14-15,17H2,1H3/b21-3+.

What are the key properties of [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone?

[5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone has a molecular weight of 541.05 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-7-[(E)-1-[2-(methylideneamino)-1H-pyrrol-3-yl]prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-quinolin-5-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 166789338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).