(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one

C28H26N4O3S2 — CID 75535836

About (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one

(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 75535836) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
• PubChem CID: 75535836
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc21
• InChI: InChI=1S/C28H26N4O3S2/c33-27(31-17-14-21-10-12-24(19-25(21)31)37(34,35)30-15-4-5-16-30)13-11-22-20-32(23-7-2-1-3-8-23)29-28(22)26-9-6-18-36-26/h1-3,6-13,18-20H,4-5,14-17H2/b13-11+
• InChIKey: IZHMRRHZCVOPKW-ACCUITESSA-N
• XLogP: 4.99
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one (CID 75535836) is (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCc2ccc(S(=O)(=O)N3CCCC3)cc21.

What is the InChIKey of (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?

The InChIKey is IZHMRRHZCVOPKW-ACCUITESSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c33-27(31-17-14-21-10-12-24(19-25(21)31)37(34,35)30-15-4-5-16-30)13-11-22-20-32(23-7-2-1-3-8-23)29-28(22)26-9-6-18-36-26/h1-3,6-13,18-20H,4-5,14-17H2/b13-11+.

What are the key properties of (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one?

(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 530.68 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 75535836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).