(2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C46H56N5O19S5+ — CID 137153973

About (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 137153973) has the molecular formula C46H56N5O19S5+ and a molecular weight of 1143.30 g/mol. Its IUPAC name is (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 137153973
• Molecular Formula: C46H56N5O19S5+
• Molecular Weight: 1143.30 g/mol
• Exact Mass: 1142.22
• IUPAC Name: (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=CC(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCN3C(=O)C=CC3=O)(C(=O)NCCS(=O)(=O)O)C2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H55N5O19S5/c1-44(2)34-26-32(74(65,66)67)9-11-36(34)49(19-5-22-71(56,57)58)38(44)13-7-30-25-31(8-14-39-45(3,4)35-27-33(75(68,69)70)10-12-37(35)50(39)20-6-23-72(59,60)61)29-46(28-30,43(55)48-18-24-73(62,63)64)42(54)47-17-21-51-40(52)15-16-41(51)53/h7-16,25-27H,5-6,17-24,28-29H2,1-4H3,(H6-,47,48,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
• InChIKey: ZLVWXCILFMRQMP-UHFFFAOYSA-O
• XLogP: 2.03
• TPSA: 373.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.30
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 137153973) is (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C2=CC(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCN3C(=O)C=CC3=O)(C(=O)NCCS(=O)(=O)O)C2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is ZLVWXCILFMRQMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H55N5O19S5/c1-44(2)34-26-32(74(65,66)67)9-11-36(34)49(19-5-22-71(56,57)58)38(44)13-7-30-25-31(8-14-39-45(3,4)35-27-33(75(68,69)70)10-12-37(35)50(39)20-6-23-72(59,60)61)29-46(28-30,43(55)48-18-24-73(62,63)64)42(54)47-17-21-51-40(52)15-16-41(51)53/h7-16,25-27H,5-6,17-24,28-29H2,1-4H3,(H6-,47,48,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1.

What are the key properties of (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1143.30 g/mol, XLogP of 2.03, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 137153973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).