2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate

C39H42N4O8S3-2 — CID 58650757

About 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate

2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate (PubChem CID 58650757) has the molecular formula C39H42N4O8S3-2 and a molecular weight of 790.99 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate
• PubChem CID: 58650757
• Molecular Formula: C39H42N4O8S3-2
• Molecular Weight: 790.99 g/mol
• Exact Mass: 790.22
• IUPAC Name: 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate
• SMILES: CN1C(=O)C(=C2/C(=C/C=C3/N(CCS(=O)(=O)[O-])c4ccccc4C3(C)C)CC/C2=C\C=C2\N(CCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(=O)N(C)C1=S
• InChI: InChI=1S/C39H44N4O8S3/c1-38(2)27-11-7-9-13-29(27)42(21-23-53(46,47)48)31(38)19-17-25-15-16-26(33(25)34-35(44)40(5)37(52)41(6)36(34)45)18-20-32-39(3,4)28-12-8-10-14-30(28)43(32)22-24-54(49,50)51/h7-14,17-20H,15-16,21-24H2,1-6H3,(H,46,47,48)(H,49,50,51)/p-2/b25-17+,26-18+,31-19+,32-20+
• InChIKey: OKPIEGYUPFLKKO-DSYKMFGQSA-L
• XLogP: 4.60
• TPSA: 161.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.99
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate?

The IUPAC name of 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate (CID 58650757) is 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate.

What is the SMILES notation for 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate?

The canonical SMILES for 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate is CN1C(=O)C(=C2/C(=C/C=C3/N(CCS(=O)(=O)[O-])c4ccccc4C3(C)C)CC/C2=C\C=C2\N(CCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(=O)N(C)C1=S.

What is the InChIKey of 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate?

The InChIKey is OKPIEGYUPFLKKO-DSYKMFGQSA-L. The full InChI is InChI=1S/C39H44N4O8S3/c1-38(2)27-11-7-9-13-29(27)42(21-23-53(46,47)48)31(38)19-17-25-15-16-26(33(25)34-35(44)40(5)37(52)41(6)36(34)45)18-20-32-39(3,4)28-12-8-10-14-30(28)43(32)22-24-54(49,50)51/h7-14,17-20H,15-16,21-24H2,1-6H3,(H,46,47,48)(H,49,50,51)/p-2/b25-17+,26-18+,31-19+,32-20+.

What are the key properties of 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate?

2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate has a molecular weight of 790.99 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate is sourced from PubChem (CID 58650757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).