[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate

C27H25ClN2O7S — CID 2646231

About [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate (PubChem CID 2646231) has the molecular formula C27H25ClN2O7S and a molecular weight of 557.02 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
• PubChem CID: 2646231
• Molecular Formula: C27H25ClN2O7S
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.11
• IUPAC Name: [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC
• InChI: InChI=1S/C27H25ClN2O7S/c1-35-23-14-18(10-11-26(32)37-17-25(31)29-21-8-5-7-20(28)16-21)15-24(27(23)36-2)38(33,34)30-13-12-19-6-3-4-9-22(19)30/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,31)/b11-10+
• InChIKey: BJYFAAMZWXEGQY-ZHACJKMWSA-N
• XLogP: 4.30
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?

The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate (CID 2646231) is [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate.

What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?

The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC.

What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?

The InChIKey is BJYFAAMZWXEGQY-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H25ClN2O7S/c1-35-23-14-18(10-11-26(32)37-17-25(31)29-21-8-5-7-20(28)16-21)15-24(27(23)36-2)38(33,34)30-13-12-19-6-3-4-9-22(19)30/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,31)/b11-10+.

What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate?

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate has a molecular weight of 557.02 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloroanilino)-2-oxoethyl] (E)-3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2646231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).