3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid

C104H115BrIN9O12 — CID 158334845

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
SMILESCC(Br)c1ccccc1.CCOC(=O)CC(C)=O.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(C(C)c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1.Nc1ccccc1I
InChIInChI=1S/C26H27N3O2.C20H21NO2.C18H17NO2.C12H13NO2.C8H9Br.C8H12N2O.C6H6IN.C6H10O3/c1-16-14-17(2)28-25(30)22(16)15-27-26(31)24-19(4)29(23-13-9-8-12-21(23)24)18(3)20-10-6-5-7-11-20;1-4-23-20(22)19-15(3)21(18-13-9-8-12-17(18)19)14(2)16-10-6-5-7-11-16;1-12(14-8-4-3-5-9-14)19-13(2)17(18(20)21)15-10-6-7-11-16(15)19;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;7-5-3-1-2-4-6(5)8;1-3-9-6(8)4-5(2)7/h5-14,18H,15H2,1-4H3,(H,27,31)(H,28,30);5-14H,4H2,1-3H3;3-12H,1-2H3,(H,20,21);4-7,13H,3H2,1-2H3;2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-4H,8H2;3-4H2,1-2H3
InChIKeyGQLKWMPRSSKJEA-UHFFFAOYSA-N
MW1889.92 g/mol
LogP22.44
Rot. Bonds19

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid (PubChem CID 158334845) has the molecular formula C104H115BrIN9O12 and a molecular weight of 1889.92 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
PubChem CID158334845
Molecular FormulaC104H115BrIN9O12
Molecular Weight1889.92 g/mol
Exact Mass1887.69
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid
SMILESCC(Br)c1ccccc1.CCOC(=O)CC(C)=O.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(C(C)c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1.Nc1ccccc1I
InChIInChI=1S/C26H27N3O2.C20H21NO2.C18H17NO2.C12H13NO2.C8H9Br.C8H12N2O.C6H6IN.C6H10O3/c1-16-14-17(2)28-25(30)22(16)15-27-26(31)24-19(4)29(23-13-9-8-12-21(23)24)18(3)20-10-6-5-7-11-20;1-4-23-20(22)19-15(3)21(18-13-9-8-12-17(18)19)14(2)16-10-6-5-7-11-16;1-12(14-8-4-3-5-9-14)19-13(2)17(18(20)21)15-10-6-7-11-16(15)19;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;7-5-3-1-2-4-6(5)8;1-3-9-6(8)4-5(2)7/h5-14,18H,15H2,1-4H3,(H,27,31)(H,28,30);5-14H,4H2,1-3H3;3-12H,1-2H3,(H,20,21);4-7,13H,3H2,1-2H3;2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-4H,8H2;3-4H2,1-2H3
InChIKeyGQLKWMPRSSKJEA-UHFFFAOYSA-N
XLogP22.44
TPSA310.71 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001889.92
LogP ≤ 522.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid with MolForge

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Related Compounds

1-benzyl-2,3-dimethylindole;bromomethylbenzene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
CID 157057665
1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
CID 157351394
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-(1-azidoethyl)oxane;methanol;methyl (Z)-2-(2-bromophenyl)-3-[1-(oxan-4-yl)ethylamino]but-2-enoate;methyl 2-(2-bromophenyl)-3-oxobutanoate;methyl 2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylate;methyl oxane-4-carboxylate;2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxylic acid;oxane-4-carbaldehyde;1-(oxan-4-yl)ethanamine;1-(oxan-4-yl)ethanol;oxan-4-ylmethanol;4-propan-2-yloxane
CID 157505716
cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-amino-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate
CID 158003890
1-bromoethylbenzene;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate
CID 158409516
2-bromo-1-(2,3,4,5-tetrahydropyrrol-4-ylium-1-yl)propan-1-one;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate
CID 158653023
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
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
dicesium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;deuteriooxy formate;4,6-dimethyl-3-[3-[2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;fluoromethane;1-(2-methyl-1H-indol-3-yl)ethanone;methyl 2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylate;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid
CID 159242206
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;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 159684891
cesium;3-bromocyclohexene;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 1-cyclohex-2-en-1-yl-3-methyl-2-phenylindole-5-carboxylate;ethyl 2-methyl-3-phenyl-1H-indole-5-carboxylate;ethyl 3-methyl-2-phenyl-1H-indole-5-carboxylate;prop-1-ynylbenzene;hydroxide;hydrate
CID 159719881
lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide
CID 160617843

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid (CID 158334845) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid is CC(Br)c1ccccc1.CCOC(=O)CC(C)=O.CCOC(=O)c1c(C)[nH]c2ccccc12.CCOC(=O)c1c(C)n(C(C)c2ccccc2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1.Nc1ccccc1I.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid?
The InChIKey is GQLKWMPRSSKJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.C20H21NO2.C18H17NO2.C12H13NO2.C8H9Br.C8H12N2O.C6H6IN.C6H10O3/c1-16-14-17(2)28-25(30)22(16)15-27-26(31)24-19(4)29(23-13-9-8-12-21(23)24)18(3)20-10-6-5-7-11-20;1-4-23-20(22)19-15(3)21(18-13-9-8-12-17(18)19)14(2)16-10-6-5-7-11-16;1-12(14-8-4-3-5-9-14)19-13(2)17(18(20)21)15-10-6-7-11-16(15)19;1-3-15-12(14)11-8(2)13-10-7-5-4-6-9(10)11;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;7-5-3-1-2-4-6(5)8;1-3-9-6(8)4-5(2)7/h5-14,18H,15H2,1-4H3,(H,27,31)(H,28,30);5-14H,4H2,1-3H3;3-12H,1-2H3,(H,20,21);4-7,13H,3H2,1-2H3;2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-4H,8H2;3-4H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid has a molecular weight of 1889.92 g/mol, XLogP of 22.44, 19 rotatable bonds, 7 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;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide;ethyl 2-methyl-1H-indole-3-carboxylate;ethyl 2-methyl-1-(1-phenylethyl)indole-3-carboxylate;ethyl 3-oxobutanoate;2-iodoaniline;2-methyl-1-(1-phenylethyl)indole-3-carboxylic acid is sourced from PubChem (CID 158334845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).