(2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid

C30H38N2O13S4 — CID 88564648

About (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 88564648) has the molecular formula C30H38N2O13S4 and a molecular weight of 762.90 g/mol. Its IUPAC name is (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 88564648
• Molecular Formula: C30H38N2O13S4
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.13
• IUPAC Name: (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: COCCN1/C(=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C30H38N2O13S4/c1-29(13-5-17-46(33,34)35)23-19-21(48(39,40)41)9-11-25(23)31-27(29)7-4-8-28-30(2,14-6-18-47(36,37)38)24-20-22(49(42,43)44)10-12-26(24)32(28)15-16-45-3/h4,7-12,19-20H,5-6,13-18H2,1-3H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b7-4+,28-8+
• InChIKey: DVJLAWBTSOGKCU-AQSHFKEFSA-N
• XLogP: 3.72
• TPSA: 242.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 88564648) is (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid is COCCN1/C(=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is DVJLAWBTSOGKCU-AQSHFKEFSA-N. The full InChI is InChI=1S/C30H38N2O13S4/c1-29(13-5-17-46(33,34)35)23-19-21(48(39,40)41)9-11-25(23)31-27(29)7-4-8-28-30(2,14-6-18-47(36,37)38)24-20-22(49(42,43)44)10-12-26(24)32(28)15-16-45-3/h4,7-12,19-20H,5-6,13-18H2,1-3H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b7-4+,28-8+.

What are the key properties of (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 762.90 g/mol, XLogP of 3.72, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(2-methoxyethyl)-3-methyl-2-[(E)-3-[3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-yl]prop-2-enylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 88564648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).