3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate

C118H149BrN14O13 — CID 176517185

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate
SMILESCCC(C)Br.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C)c2ccccc21.CCC(C)n1c(C)cc2ccccc21.COC(=O)c1c(C)[nH]c2ccccc12.Cc1cc(C)c(CN)c(=O)[nH]1.O=C=O.O=C=O
InChIInChI=1S/3C22H27N3O2.C14H19N.C13H17N.C11H11NO2.C8H12N2O.C4H9Br.2CO2/c3*1-6-15(4)25-16(5)20(17-9-7-8-10-19(17)25)22(27)23-12-18-13(2)11-14(3)24-21(18)26;1-5-10(2)15-12(4)11(3)13-8-6-7-9-14(13)15;1-4-10(2)14-11(3)9-12-7-5-6-8-13(12)14;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;1-3-4(2)5;2*2-1-3/h3*7-11,15H,6,12H2,1-5H3,(H,23,27)(H,24,26);6-10H,5H2,1-4H3;5-10H,4H2,1-3H3;3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);4H,3H2,1-2H3;;
InChIKeyAZTUCBGTDFMEJK-UHFFFAOYSA-N
MW2051.48 g/mol
LogP24.34
Rot. Bonds22

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate (PubChem CID 176517185) has the molecular formula C118H149BrN14O13 and a molecular weight of 2051.48 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate
PubChem CID176517185
Molecular FormulaC118H149BrN14O13
Molecular Weight2051.48 g/mol
Exact Mass2049.06
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate
SMILESCCC(C)Br.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C)c2ccccc21.CCC(C)n1c(C)cc2ccccc21.COC(=O)c1c(C)[nH]c2ccccc12.Cc1cc(C)c(CN)c(=O)[nH]1.O=C=O.O=C=O
InChIInChI=1S/3C22H27N3O2.C14H19N.C13H17N.C11H11NO2.C8H12N2O.C4H9Br.2CO2/c3*1-6-15(4)25-16(5)20(17-9-7-8-10-19(17)25)22(27)23-12-18-13(2)11-14(3)24-21(18)26;1-5-10(2)15-12(4)11(3)13-8-6-7-9-14(13)15;1-4-10(2)14-11(3)9-12-7-5-6-8-13(12)14;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;1-3-4(2)5;2*2-1-3/h3*7-11,15H,6,12H2,1-5H3,(H,23,27)(H,24,26);6-10H,5H2,1-4H3;5-10H,4H2,1-3H3;3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);4H,3H2,1-2H3;;
InChIKeyAZTUCBGTDFMEJK-UHFFFAOYSA-N
XLogP24.34
TPSA379.78 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002051.48
LogP ≤ 524.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate with MolForge

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Related Compounds

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CID 70132019
benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate;benzyl 2-methyl-5-(2-methylsulfonyloxyethyl)-1H-indole-3-carboxylate
CID 88021888
benzyl N-[2-[[6-amino-1-[[2-[2-[[1-[[4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]-[4-oxo-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]butanoyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 88323744
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
2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methyl-6,7-dihydroindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 129173584
2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl N-[4-[[4-[2-[3-[1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 132196826
1-benzyl-2,3-dimethylindole;bromomethylbenzene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
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1-benzyl-2,3-dimethylindole;bromomethylcyclohexatriene;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
CID 157351394
2-bromobutane;1-butan-2-yl-2,3-dimethylindole;carbon dioxide;methyl 2-methyl-1H-indole-3-carboxylate
CID 157370100
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

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate (CID 176517185) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate is CCC(C)Br.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc21.CCC(C)n1c(C)c(C)c2ccccc21.CCC(C)n1c(C)cc2ccccc21.COC(=O)c1c(C)[nH]c2ccccc12.Cc1cc(C)c(CN)c(=O)[nH]1.O=C=O.O=C=O.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate?
The InChIKey is AZTUCBGTDFMEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H27N3O2.C14H19N.C13H17N.C11H11NO2.C8H12N2O.C4H9Br.2CO2/c3*1-6-15(4)25-16(5)20(17-9-7-8-10-19(17)25)22(27)23-12-18-13(2)11-14(3)24-21(18)26;1-5-10(2)15-12(4)11(3)13-8-6-7-9-14(13)15;1-4-10(2)14-11(3)9-12-7-5-6-8-13(12)14;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;1-3-4(2)5;2*2-1-3/h3*7-11,15H,6,12H2,1-5H3,(H,23,27)(H,24,26);6-10H,5H2,1-4H3;5-10H,4H2,1-3H3;3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);4H,3H2,1-2H3;;.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate has a molecular weight of 2051.48 g/mol, XLogP of 24.34, 22 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromobutane;1-butan-2-yl-2,3-dimethylindole;tris(1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide);1-butan-2-yl-2-methylindole;bis(carbon dioxide);methyl 2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 176517185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).