2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride

C63H70Cl3N7O9 — CID 159600663

About 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride

2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride (PubChem CID 159600663) has the molecular formula C63H70Cl3N7O9 and a molecular weight of 1175.65 g/mol. Its IUPAC name is 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride.

Molecular Properties

• Compound Name: 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride
• PubChem CID: 159600663
• Molecular Formula: C63H70Cl3N7O9
• Molecular Weight: 1175.65 g/mol
• Exact Mass: 1173.43
• IUPAC Name: 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride
• SMILES: C[N+](C)(C)CCO.C[N+](C)(C)CCOC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(=O)OCC[N+](C)(C)C)cc4C3)cc1)=N2.O=C(O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(=O)O)cc4C3)cc1)=N2.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C34H40N4O4.C24H16N2O4.C5H14NO.3ClH/c1-37(2,3)15-17-41-33(39)25-11-13-29-27(19-25)21-31(35-29)23-7-9-24(10-8-23)32-22-28-20-26(12-14-30(28)36-32)34(40)42-18-16-38(4,5)6;27-23(28)15-5-7-19-17(9-15)11-21(25-19)13-1-2-14(4-3-13)22-12-18-10-16(24(29)30)6-8-20(18)26-22;1-6(2,3)4-5-7;;;/h7-14,19-20H,15-18,21-22H2,1-6H3;1-10H,11-12H2,(H,27,28)(H,29,30);7H,4-5H2,1-3H3;3*1H/q+2;;+1;;;/p-3
• InChIKey: HYLDTDUMXXFIJK-UHFFFAOYSA-K
• XLogP: -0.10
• TPSA: 196.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.65
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride?

The IUPAC name of 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride (CID 159600663) is 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride.

What is the SMILES notation for 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride?

The canonical SMILES for 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride is C[N+](C)(C)CCO.C[N+](C)(C)CCOC(=O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(=O)OCC[N+](C)(C)C)cc4C3)cc1)=N2.O=C(O)c1ccc2c(c1)CC(c1ccc(C3=Nc4ccc(C(=O)O)cc4C3)cc1)=N2.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride?

The InChIKey is HYLDTDUMXXFIJK-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H40N4O4.C24H16N2O4.C5H14NO.3ClH/c1-37(2,3)15-17-41-33(39)25-11-13-29-27(19-25)21-31(35-29)23-7-9-24(10-8-23)32-22-28-20-26(12-14-30(28)36-32)34(40)42-18-16-38(4,5)6;27-23(28)15-5-7-19-17(9-15)11-21(25-19)13-1-2-14(4-3-13)22-12-18-10-16(24(29)30)6-8-20(18)26-22;1-6(2,3)4-5-7;;;/h7-14,19-20H,15-18,21-22H2,1-6H3;1-10H,11-12H2,(H,27,28)(H,29,30);7H,4-5H2,1-3H3;3*1H/q+2;;+1;;;/p-3.

What are the key properties of 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride?

2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride has a molecular weight of 1175.65 g/mol, XLogP of -0.10, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-carboxy-3H-indol-2-yl)phenyl]-3H-indole-5-carboxylic acid;2-hydroxyethyl(trimethyl)azanium;trimethyl-[2-[2-[4-[5-[2-(trimethylazaniumyl)ethoxycarbonyl]-3H-indol-2-yl]phenyl]-3H-indole-5-carbonyl]oxyethyl]azanium;trichloride is sourced from PubChem (CID 159600663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).