3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C37H47ClN2O6S2 — CID 88934278

About 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 88934278) has the molecular formula C37H47ClN2O6S2 and a molecular weight of 715.38 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 88934278
• Molecular Formula: C37H47ClN2O6S2
• Molecular Weight: 715.38 g/mol
• Exact Mass: 714.26
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)/C(=C\C=C2/CCCC(/C=C/C3(C)N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C37H47ClN2O6S2/c1-35(2)29-15-6-8-17-31(29)39(23-11-25-47(41,42)43)33(35)20-19-27-13-10-14-28(34(27)38)21-22-37(5)36(3,4)30-16-7-9-18-32(30)40(37)24-12-26-48(44,45)46/h6-9,15-22H,10-14,23-26H2,1-5H3,(H,41,42,43)(H,44,45,46)/b22-21+,27-19+,33-20+
• InChIKey: VGROHJBPOWRFID-UYNNGHFTSA-N
• XLogP: 7.94
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.38
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 88934278) is 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CC1(C)/C(=C\C=C2/CCCC(/C=C/C3(C)N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Cl)N(CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is VGROHJBPOWRFID-UYNNGHFTSA-N. The full InChI is InChI=1S/C37H47ClN2O6S2/c1-35(2)29-15-6-8-17-31(29)39(23-11-25-47(41,42)43)33(35)20-19-27-13-10-14-28(34(27)38)21-22-37(5)36(3,4)30-16-7-9-18-32(30)40(37)24-12-26-48(44,45)46/h6-9,15-22H,10-14,23-26H2,1-5H3,(H,41,42,43)(H,44,45,46)/b22-21+,27-19+,33-20+.

What are the key properties of 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 715.38 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[2,3,3-trimethyl-1-(3-sulfopropyl)indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 88934278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).