sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide

C84H87BN7NaO12 — CID 158793096

IUPACsodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide
SMILESC.COC(=O)c1c(C)[nH]c2ccccc12.COC(=O)c1c(C)n(-c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1-c1ccccc1.Cc1cc(C)c(CCC(=O)c2c(C)n(-c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.OB(O)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C25H24N2O2.C17H15NO2.C16H13NO2.C11H11NO2.C8H12N2O.C6H7BO2.CH4.Na.H2O/c1-16-15-17(2)26-25(29)20(16)13-14-23(28)24-18(3)27(19-9-5-4-6-10-19)22-12-8-7-11-21(22)24;1-12-16(17(19)20-2)14-10-6-7-11-15(14)18(12)13-8-4-3-5-9-13;1-11-15(16(18)19)13-9-5-6-10-14(13)17(11)12-7-3-2-4-8-12;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;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,26,29);3-11H,1-2H3;2-10H,1H3,(H,18,19);3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);1-5,8-9H;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyISNGPAPFAXEJNW-UHFFFAOYSA-M
MW1420.46 g/mol
LogP11.97
Rot. Bonds12

About sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide

sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide (PubChem CID 158793096) has the molecular formula C84H87BN7NaO12 and a molecular weight of 1420.46 g/mol. Its IUPAC name is sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide.

Molecular Properties

Compound Namesodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide
PubChem CID158793096
Molecular FormulaC84H87BN7NaO12
Molecular Weight1420.46 g/mol
Exact Mass1419.64
IUPAC Namesodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide
SMILESC.COC(=O)c1c(C)[nH]c2ccccc12.COC(=O)c1c(C)n(-c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1-c1ccccc1.Cc1cc(C)c(CCC(=O)c2c(C)n(-c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.OB(O)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C25H24N2O2.C17H15NO2.C16H13NO2.C11H11NO2.C8H12N2O.C6H7BO2.CH4.Na.H2O/c1-16-15-17(2)26-25(29)20(16)13-14-23(28)24-18(3)27(19-9-5-4-6-10-19)22-12-8-7-11-21(22)24;1-12-16(17(19)20-2)14-10-6-7-11-15(14)18(12)13-8-4-3-5-9-13;1-11-15(16(18)19)13-9-5-6-10-14(13)17(11)12-7-3-2-4-8-12;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;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,26,29);3-11H,1-2H3;2-10H,1H3,(H,18,19);3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);1-5,8-9H;1H4;;1H2/q;;;;;;;+1;/p-1
InChIKeyISNGPAPFAXEJNW-UHFFFAOYSA-M
XLogP11.97
TPSA299.75 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001420.46
LogP ≤ 511.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide with MolForge

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Related Compounds

4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid;1-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]ethanone
CID 158057013
4,6-dimethyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;methyl 2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;methyl 2-methyl-1-[1-[2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylate;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 158752117
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1-[1-[1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid;hydrochloride
CID 159209668
5-(aminomethyl)-3-[2-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1H-inden-1-yl]-1,3-dihydroindol-2-one;ethyl 5-[[1-[5-(aminomethyl)-2-oxo-1,3-dihydroindol-3-yl]-1H-inden-2-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 70132019
1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 91320789
methyl 2-(2-aminoethyl)-1-ethylindole-4-carboxylate;methyl 5-ethyl-1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indole-9-carboxylate;methyl 5-ethyl-1-oxo-2H-pyrido[4,3-b]indole-9-carboxylate;methyl 1-ethyl-2-[(E)-prop-1-enyl]indole-4-carboxylate
CID 91606571
methyl 3-(1-methylpyrrolidin-2-yl)-5-phenyl-1H-indole-7-carboxylate;methyl 5-phenyl-1H-indole-7-carboxylate;3-(1-methylpyrrolidin-2-yl)-5-phenyl-1H-indole-7-carboxamide;3-(1-methylpyrrolidin-2-yl)-5-phenyl-1H-indole-7-carboxylic acid
CID 157673512
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindole-3-carboxylic acid;1-[1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]ethanone;3-[3-[1-[1-[2-(4-fluorophenyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;1-[1-[1-[2-(4-fluorophenyl)-4-pyridinyl]ethyl]-2-methylindol-3-yl]ethanone
CID 157734893
ethynylbenzene;methanol;methyl 1H-indole-3-carboxylate;methyl 1-(2-phenylethynyl)indole-3-carboxylate;1-(2-phenylethynyl)indole-3-carboxylic acid
CID 157870001
CID 157972680
CID 157972680
N-hydroxy-2-(4-methylphenyl)-1H-indole-7-carboxamide;methyl 2-(4-methylphenyl)-1H-indole-7-carboxylate;methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-7-carboxylate
CID 158166308
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indole-3-carboxamide;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
CID 158207960

Frequently Asked Questions

What is the IUPAC name of sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide?
The IUPAC name of sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide (CID 158793096) is sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide.
What is the SMILES notation for sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide?
The canonical SMILES for sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide is C.COC(=O)c1c(C)[nH]c2ccccc12.COC(=O)c1c(C)n(-c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1-c1ccccc1.Cc1cc(C)c(CCC(=O)c2c(C)n(-c3ccccc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.OB(O)c1ccccc1.[Na+].[OH-].
What is the InChIKey of sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide?
The InChIKey is ISNGPAPFAXEJNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24N2O2.C17H15NO2.C16H13NO2.C11H11NO2.C8H12N2O.C6H7BO2.CH4.Na.H2O/c1-16-15-17(2)26-25(29)20(16)13-14-23(28)24-18(3)27(19-9-5-4-6-10-19)22-12-8-7-11-21(22)24;1-12-16(17(19)20-2)14-10-6-7-11-15(14)18(12)13-8-4-3-5-9-13;1-11-15(16(18)19)13-9-5-6-10-14(13)17(11)12-7-3-2-4-8-12;1-7-10(11(13)14-2)8-5-3-4-6-9(8)12-7;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,26,29);3-11H,1-2H3;2-10H,1H3,(H,18,19);3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);1-5,8-9H;1H4;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide?
sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide has a molecular weight of 1420.46 g/mol, XLogP of 11.97, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1-phenylindol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;methane;methyl 2-methyl-1H-indole-3-carboxylate;methyl 2-methyl-1-phenylindole-3-carboxylate;2-methyl-1-phenylindole-3-carboxylic acid;phenylboronic acid;hydroxide is sourced from PubChem (CID 158793096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).