(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C25H26ClN3O2S — CID 59066666

About (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 59066666) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• PubChem CID: 59066666
• Molecular Formula: C25H26ClN3O2S
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.14
• IUPAC Name: (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• SMILES: Cn1ccc2cc(Sc3ccc(/C=C/C(=O)NCCCN4CCCC4=O)cc3Cl)ccc21
• InChI: InChI=1S/C25H26ClN3O2S/c1-28-15-11-19-17-20(7-8-22(19)28)32-23-9-5-18(16-21(23)26)6-10-24(30)27-12-3-14-29-13-2-4-25(29)31/h5-11,15-17H,2-4,12-14H2,1H3,(H,27,30)/b10-6+
• InChIKey: IPHUCMMAPYGZGA-UXBLZVDNSA-N
• XLogP: 5.12
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 59066666) is (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is Cn1ccc2cc(Sc3ccc(/C=C/C(=O)NCCCN4CCCC4=O)cc3Cl)ccc21.

What is the InChIKey of (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The InChIKey is IPHUCMMAPYGZGA-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c1-28-15-11-19-17-20(7-8-22(19)28)32-23-9-5-18(16-21(23)26)6-10-24(30)27-12-3-14-29-13-2-4-25(29)31/h5-11,15-17H,2-4,12-14H2,1H3,(H,27,30)/b10-6+.

What are the key properties of (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 468.02 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 59066666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).