ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate

C26H21Cl2N3O5S — CID 142627137

About ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate

ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate (PubChem CID 142627137) has the molecular formula C26H21Cl2N3O5S and a molecular weight of 558.44 g/mol. Its IUPAC name is ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate
• PubChem CID: 142627137
• Molecular Formula: C26H21Cl2N3O5S
• Molecular Weight: 558.44 g/mol
• Exact Mass: 557.06
• IUPAC Name: ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate
• SMILES: C=C(C(=O)Nc1ccccc1N)c1c(C(=O)OCC)n(S(=O)(=O)c2ccccc2)c2cc(Cl)cc(Cl)c12
• InChI: InChI=1S/C26H21Cl2N3O5S/c1-3-36-26(33)24-22(15(2)25(32)30-20-12-8-7-11-19(20)29)23-18(28)13-16(27)14-21(23)31(24)37(34,35)17-9-5-4-6-10-17/h4-14H,2-3,29H2,1H3,(H,30,32)
• InChIKey: HIDNWSGZPZGUBI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate?

The IUPAC name of ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate (CID 142627137) is ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate.

What is the SMILES notation for ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate?

The canonical SMILES for ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate is C=C(C(=O)Nc1ccccc1N)c1c(C(=O)OCC)n(S(=O)(=O)c2ccccc2)c2cc(Cl)cc(Cl)c12.

What is the InChIKey of ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate?

The InChIKey is HIDNWSGZPZGUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O5S/c1-3-36-26(33)24-22(15(2)25(32)30-20-12-8-7-11-19(20)29)23-18(28)13-16(27)14-21(23)31(24)37(34,35)17-9-5-4-6-10-17/h4-14H,2-3,29H2,1H3,(H,30,32).

What are the key properties of ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate?

ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate has a molecular weight of 558.44 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(2-aminoanilino)-3-oxoprop-1-en-2-yl]-1-(benzenesulfonyl)-4,6-dichloroindole-2-carboxylate is sourced from PubChem (CID 142627137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).