(5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate

C140H137N14O18+7 — CID 162183711

IUPAC(5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate
SMILESCC(=O)c1ccc2[nH]c(COC(=O)Cc3ccc[n+](C)c3)cc2c1.CC(=O)c1ccc2[nH]c(COC(=O)c3ccc[n+](C)c3)cc2c1.CC(C)c1ccc2[nH]c(COC(=O)Cc3ccc[n+](C)c3)cc2c1.CC(C)c1ccc2[nH]c(COC(=O)c3ccc[n+](C)c3)cc2c1.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
InChIInChI=1S/2C24H20N2O3.C20H23N2O2.C19H18N2O3.C19H21N2O2.C18H16N2O3.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;1-14(2)16-6-7-19-17(10-16)11-18(21-19)13-24-20(23)9-15-5-4-8-22(3)12-15;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;1-13(2)14-6-7-18-16(9-14)10-17(20-18)12-23-19(22)15-5-4-8-21(3)11-15;1-12(21)13-5-6-17-15(8-13)9-16(19-17)11-23-18(22)14-4-3-7-20(2)10-14;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;4-8,10-12,14,21H,9,13H2,1-3H3;3-7,9-11H,8,12H2,1-2H3;4-11,13,20H,12H2,1-3H3;3-10H,11H2,1-2H3;2-11H,12H2,1H3/q;;+1;;+1;;+1/p+4
InChIKeyZPJOIZVGCSOIJP-UHFFFAOYSA-R
MW2303.72 g/mol
LogP21.21
Rot. Bonds33

About (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate

(5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate (PubChem CID 162183711) has the molecular formula C140H137N14O18+7 and a molecular weight of 2303.72 g/mol. Its IUPAC name is (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate.

Molecular Properties

Compound Name(5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate
PubChem CID162183711
Molecular FormulaC140H137N14O18+7
Molecular Weight2303.72 g/mol
Exact Mass2302.02
IUPAC Name(5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate
SMILESCC(=O)c1ccc2[nH]c(COC(=O)Cc3ccc[n+](C)c3)cc2c1.CC(=O)c1ccc2[nH]c(COC(=O)c3ccc[n+](C)c3)cc2c1.CC(C)c1ccc2[nH]c(COC(=O)Cc3ccc[n+](C)c3)cc2c1.CC(C)c1ccc2[nH]c(COC(=O)c3ccc[n+](C)c3)cc2c1.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
InChIInChI=1S/2C24H20N2O3.C20H23N2O2.C19H18N2O3.C19H21N2O2.C18H16N2O3.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;1-14(2)16-6-7-19-17(10-16)11-18(21-19)13-24-20(23)9-15-5-4-8-22(3)12-15;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;1-13(2)14-6-7-18-16(9-14)10-17(20-18)12-23-19(22)15-5-4-8-21(3)11-15;1-12(21)13-5-6-17-15(8-13)9-16(19-17)11-23-18(22)14-4-3-7-20(2)10-14;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;4-8,10-12,14,21H,9,13H2,1-3H3;3-7,9-11H,8,12H2,1-2H3;4-11,13,20H,12H2,1-3H3;3-10H,11H2,1-2H3;2-11H,12H2,1H3/q;;+1;;+1;;+1/p+4
InChIKeyZPJOIZVGCSOIJP-UHFFFAOYSA-R
XLogP21.21
TPSA379.21 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002303.72
LogP ≤ 521.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate?
The IUPAC name of (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate (CID 162183711) is (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate.
What is the SMILES notation for (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate?
The canonical SMILES for (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate is CC(=O)c1ccc2[nH]c(COC(=O)Cc3ccc[n+](C)c3)cc2c1.CC(=O)c1ccc2[nH]c(COC(=O)c3ccc[n+](C)c3)cc2c1.CC(C)c1ccc2[nH]c(COC(=O)Cc3ccc[n+](C)c3)cc2c1.CC(C)c1ccc2[nH]c(COC(=O)c3ccc[n+](C)c3)cc2c1.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 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate?
The InChIKey is ZPJOIZVGCSOIJP-UHFFFAOYSA-R. The full InChI is InChI=1S/2C24H20N2O3.C20H23N2O2.C19H18N2O3.C19H21N2O2.C18H16N2O3.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;1-14(2)16-6-7-19-17(10-16)11-18(21-19)13-24-20(23)9-15-5-4-8-22(3)12-15;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;1-13(2)14-6-7-18-16(9-14)10-17(20-18)12-23-19(22)15-5-4-8-21(3)11-15;1-12(21)13-5-6-17-15(8-13)9-16(19-17)11-23-18(22)14-4-3-7-20(2)10-14;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;4-8,10-12,14,21H,9,13H2,1-3H3;3-7,9-11H,8,12H2,1-2H3;4-11,13,20H,12H2,1-3H3;3-10H,11H2,1-2H3;2-11H,12H2,1H3/q;;+1;;+1;;+1/p+4.
What are the key properties of (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate?
(5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate has a molecular weight of 2303.72 g/mol, XLogP of 21.21, 33 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-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;(5-propan-2-yl-1H-indol-2-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;(5-propan-2-yl-1H-indol-2-yl)methyl 2-(1-methylpyridin-1-ium-3-yl)acetate is sourced from PubChem (CID 162183711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).