3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid

C93H91ClN7O13+ — CID 159023293

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid (PubChem CID 159023293) has the molecular formula C93H91ClN7O13+ and a molecular weight of 1550.24 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid
• PubChem CID: 159023293
• Molecular Formula: C93H91ClN7O13+
• Molecular Weight: 1550.24 g/mol
• Exact Mass: 1548.64
• IUPAC Name: 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid
• SMILES: Cc1[nH]c2ccccc2c1C(=O)OC(C)(C)C.Cc1c(C(=O)O)c2ccccc2n1C(=O)C1=CC=[C+]C=C1.Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(=O)c1ccccc1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(=O)c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C26H24N2O3.C21H21NO3.C17H11NO3.C14H17NO2.C8H12N2O.C7H5ClO/c1-16-15-17(2)27-25(30)20(16)13-14-23(29)24-18(3)28(22-12-8-7-11-21(22)24)26(31)19-9-5-4-6-10-19;1-14-18(20(24)25-21(2,3)4)16-12-8-9-13-17(16)22(14)19(23)15-10-6-5-7-11-15;1-11-15(17(20)21)13-9-5-6-10-14(13)18(11)16(19)12-7-3-2-4-8-12;1-9-12(13(16)17-14(2,3)4)10-7-5-6-8-11(10)15-9;1-5-3-6(2)10-8(11)7(5)4-9;8-7(9)6-4-2-1-3-5-6/h4-12,15H,13-14H2,1-3H3,(H,27,30);5-13H,1-4H3;3-10H,1H3;5-8,15H,1-4H3;3H,4,9H2,1-2H3,(H,10,11);1-5H/p+1
• InChIKey: JTYYKPPEMCRYNN-UHFFFAOYSA-O
• XLogP: 18.44
• TPSA: 297.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.24
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid?

The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid (CID 159023293) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid.

What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid?

The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid is Cc1[nH]c2ccccc2c1C(=O)OC(C)(C)C.Cc1c(C(=O)O)c2ccccc2n1C(=O)C1=CC=[C+]C=C1.Cc1c(C(=O)OC(C)(C)C)c2ccccc2n1C(=O)c1ccccc1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(=O)c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.O=C(Cl)c1ccccc1.

What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid?

The InChIKey is JTYYKPPEMCRYNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N2O3.C21H21NO3.C17H11NO3.C14H17NO2.C8H12N2O.C7H5ClO/c1-16-15-17(2)27-25(30)20(16)13-14-23(29)24-18(3)28(22-12-8-7-11-21(22)24)26(31)19-9-5-4-6-10-19;1-14-18(20(24)25-21(2,3)4)16-12-8-9-13-17(16)22(14)19(23)15-10-6-5-7-11-15;1-11-15(17(20)21)13-9-5-6-10-14(13)18(11)16(19)12-7-3-2-4-8-12;1-9-12(13(16)17-14(2,3)4)10-7-5-6-8-11(10)15-9;1-5-3-6(2)10-8(11)7(5)4-9;8-7(9)6-4-2-1-3-5-6/h4-12,15H,13-14H2,1-3H3,(H,27,30);5-13H,1-4H3;3-10H,1H3;5-8,15H,1-4H3;3H,4,9H2,1-2H3,(H,10,11);1-5H/p+1.

What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid?

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid has a molecular weight of 1550.24 g/mol, XLogP of 18.44, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzoyl chloride;3-[3-(1-benzoyl-2-methylindol-3-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one;tert-butyl 1-benzoyl-2-methylindole-3-carboxylate;tert-butyl 2-methyl-1H-indole-3-carboxylate;1-(cyclohexatrienecarbonyl)-2-methylindole-3-carboxylic acid is sourced from PubChem (CID 159023293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).