[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

C29H29N3O6S — CID 4235920

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 4235920) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
• PubChem CID: 4235920
• Molecular Formula: C29H29N3O6S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.18
• IUPAC Name: [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
• SMILES: O=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C29H29N3O6S/c33-28(30-24-8-10-25(11-9-24)31-17-19-37-20-18-31)21-38-29(34)14-7-22-5-12-26(13-6-22)39(35,36)32-16-15-23-3-1-2-4-27(23)32/h1-14H,15-21H2,(H,30,33)
• InChIKey: WYGBQXIBHLHQRO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?

The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (CID 4235920) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?

The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?

The InChIKey is WYGBQXIBHLHQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c33-28(30-24-8-10-25(11-9-24)31-17-19-37-20-18-31)21-38-29(34)14-7-22-5-12-26(13-6-22)39(35,36)32-16-15-23-3-1-2-4-27(23)32/h1-14H,15-21H2,(H,30,33).

What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 547.63 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 4235920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).