(E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C28H25N3O3 — CID 2338764

About (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

(E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 2338764) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 2338764
• Molecular Formula: C28H25N3O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.19
• IUPAC Name: (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCc3ccccc32)cc1OC
• InChI: InChI=1S/C28H25N3O3/c1-33-25-14-12-21(18-26(25)34-2)28-22(19-31(29-28)23-9-4-3-5-10-23)13-15-27(32)30-17-16-20-8-6-7-11-24(20)30/h3-15,18-19H,16-17H2,1-2H3/b15-13+
• InChIKey: AAIFTBPVZSGAQO-FYWRMAATSA-N
• XLogP: 5.16
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 2338764) is (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCc3ccccc32)cc1OC.

What is the InChIKey of (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

The InChIKey is AAIFTBPVZSGAQO-FYWRMAATSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-33-25-14-12-21(18-26(25)34-2)28-22(19-31(29-28)23-9-4-3-5-10-23)13-15-27(32)30-17-16-20-8-6-7-11-24(20)30/h3-15,18-19H,16-17H2,1-2H3/b15-13+.

What are the key properties of (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?

(E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 451.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 2338764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).