(5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)

C137H127N14O23+7 — CID 159749937

About (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)

(5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate) (PubChem CID 159749937) has the molecular formula C137H127N14O23+7 and a molecular weight of 2337.60 g/mol. Its IUPAC name is (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate).

Molecular Properties

• Compound Name: (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)
• PubChem CID: 159749937
• Molecular Formula: C137H127N14O23+7
• Molecular Weight: 2337.60 g/mol
• Exact Mass: 2335.92
• IUPAC Name: (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)
• SMILES: CC(=O)c1ccc2[nH]c(COC(=O)Cc3ccc[n+](C)c3)cc2c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.C[n+]1cccc(C(=O)OCn2ccc3ccccc32)c1.C[n+]1cccc(CC(=O)OCc2cc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1.C[n+]1cccc(CC(=O)OCc2cc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1
• InChI: InChI=1S/2C24H20N2O3.C19H18N2O3.3C18H17N2O4.C16H15N2O2/c2*1-26-11-5-6-17(15-26)12-23(27)29-16-21-14-20-13-19(9-10-22(20)25-21)24(28)18-7-3-2-4-8-18;1-13(22)15-5-6-18-16(9-15)10-17(20-18)12-24-19(23)8-14-4-3-7-21(2)11-14;3*1-19-9-5-7-14(11-19)17(21)24-12-20-15-8-4-3-6-13(15)10-16(20)18(22)23-2;1-17-9-4-6-14(11-17)16(19)20-12-18-10-8-13-5-2-3-7-15(13)18/h2*2-11,13-15H,12,16H2,1H3;3-7,9-11H,8,12H2,1-2H3;3*3-11H,12H2,1-2H3;2-11H,12H2,1H3/q;;;4*+1/p+3
• InChIKey: NDNIRLBJGQSSDT-UHFFFAOYSA-Q
• XLogP: 17.98
• TPSA: 408.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2337.60
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)?

The IUPAC name of (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate) (CID 159749937) is (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate).

What is the SMILES notation for (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)?

The canonical SMILES for (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate) is CC(=O)c1ccc2[nH]c(COC(=O)Cc3ccc[n+](C)c3)cc2c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.COC(=O)c1cc2ccccc2n1COC(=O)c1ccc[n+](C)c1.C[n+]1cccc(C(=O)OCn2ccc3ccccc32)c1.C[n+]1cccc(CC(=O)OCc2cc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1.C[n+]1cccc(CC(=O)OCc2cc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1.

What is the InChIKey of (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)?

The InChIKey is NDNIRLBJGQSSDT-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C24H20N2O3.C19H18N2O3.3C18H17N2O4.C16H15N2O2/c2*1-26-11-5-6-17(15-26)12-23(27)29-16-21-14-20-13-19(9-10-22(20)25-21)24(28)18-7-3-2-4-8-18;1-13(22)15-5-6-18-16(9-15)10-17(20-18)12-24-19(23)8-14-4-3-7-21(2)11-14;3*1-19-9-5-7-14(11-19)17(21)24-12-20-15-8-4-3-6-13(15)10-16(20)18(22)23-2;1-17-9-4-6-14(11-17)16(19)20-12-18-10-8-13-5-2-3-7-15(13)18/h2*2-11,13-15H,12,16H2,1H3;3-7,9-11H,8,12H2,1-2H3;3*3-11H,12H2,1-2H3;2-11H,12H2,1H3/q;;;4*+1/p+3.

What are the key properties of (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate)?

(5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate) has a molecular weight of 2337.60 g/mol, XLogP of 17.98, 32 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (5-acetyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate;bis((5-benzoyl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate);indol-1-ylmethyl 1-methylpyridin-1-ium-3-carboxylate;tris(methyl 1-[(1-methylpyridin-1-ium-3-carbonyl)oxymethyl]indole-2-carboxylate) is sourced from PubChem (CID 159749937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).