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

C107H105BrN16O13 — CID 160961957

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid
SMILESCC(Br)c1ccccc1.CC(c1ccccc1)n1nc(C(=O)O)c2ccccc21.COC(=O)c1c2ccccc2nn1C(C)c1ccccc1.COC(=O)c1n[nH]c2ccccc12.COC(=O)c1nn(C(C)c2ccccc2)c2ccccc12.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2nn(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/C24H24N4O2.2C17H16N2O2.C16H14N2O2.C9H8N2O2.C8H9Br.C8H6N2O2.C8H12N2O/c1-15-13-16(2)26-23(29)20(15)14-25-24(30)22-19-11-7-8-12-21(19)28(27-22)17(3)18-9-5-4-6-10-18;1-12(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)16(18-19)17(20)21-2;1-12(13-8-4-3-5-9-13)19-16(17(20)21-2)14-10-6-7-11-15(14)18-19;1-11(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)15(17-18)16(19)20;1-13-9(12)8-6-4-2-3-5-7(6)10-11-8;1-7(9)8-5-3-2-4-6-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-5-3-6(2)10-8(11)7(5)4-9/h4-13,17H,14H2,1-3H3,(H,25,30)(H,26,29);2*3-12H,1-2H3;2-11H,1H3,(H,19,20);2-5H,1H3,(H,10,11);2-7H,1H3;1-4H,(H,9,10)(H,11,12);3H,4,9H2,1-2H3,(H,10,11)
InChIKeySXCRYFGDZQXIJN-UHFFFAOYSA-N
MW1903.02 g/mol
LogP20.29
Rot. Bonds18

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid (PubChem CID 160961957) has the molecular formula C107H105BrN16O13 and a molecular weight of 1903.02 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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid
PubChem CID160961957
Molecular FormulaC107H105BrN16O13
Molecular Weight1903.02 g/mol
Exact Mass1900.72
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid
SMILESCC(Br)c1ccccc1.CC(c1ccccc1)n1nc(C(=O)O)c2ccccc21.COC(=O)c1c2ccccc2nn1C(C)c1ccccc1.COC(=O)c1n[nH]c2ccccc12.COC(=O)c1nn(C(C)c2ccccc2)c2ccccc12.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2nn(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/C24H24N4O2.2C17H16N2O2.C16H14N2O2.C9H8N2O2.C8H9Br.C8H6N2O2.C8H12N2O/c1-15-13-16(2)26-23(29)20(15)14-25-24(30)22-19-11-7-8-12-21(19)28(27-22)17(3)18-9-5-4-6-10-18;1-12(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)16(18-19)17(20)21-2;1-12(13-8-4-3-5-9-13)19-16(17(20)21-2)14-10-6-7-11-15(14)18-19;1-11(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)15(17-18)16(19)20;1-13-9(12)8-6-4-2-3-5-7(6)10-11-8;1-7(9)8-5-3-2-4-6-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-5-3-6(2)10-8(11)7(5)4-9/h4-13,17H,14H2,1-3H3,(H,25,30)(H,26,29);2*3-12H,1-2H3;2-11H,1H3,(H,19,20);2-5H,1H3,(H,10,11);2-7H,1H3;1-4H,(H,9,10)(H,11,12);3H,4,9H2,1-2H3,(H,10,11)
InChIKeySXCRYFGDZQXIJN-UHFFFAOYSA-N
XLogP20.29
TPSA402.98 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001903.02
LogP ≤ 520.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid with MolForge

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Related Compounds

dicesium;3-(bromomethyl)oxetane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxetan-3-ylmethyl)indazole-3-carboxylate;ethyl 2-(oxetan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
CID 157351598
5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate
CID 157372970
6-bromo-1H-indazole-3-carboxylic acid;6-bromo-1H-indole-2,3-dione;methyl 6-bromo-1H-indazole-3-carboxylate;methyl 1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazole-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxylate;(3S)-3-[2-[1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
CID 157396683
dicesium;3-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-3-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
CID 157435187
dicesium;benzyl 4-(bromomethyl)piperidine-1-carboxylate;ethyl 1H-indazole-3-carboxylate;hydrogen carbonate;methyl 1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]indazole-3-carboxylate
CID 157709815
dipotassium;2-bromo-N,N-dimethylethanamine;ethyl 1H-indazole-3-carboxylate;hydride;methyl 1-[2-(dimethylamino)ethyl]indazole-3-carboxylate;methyl 2-[2-(dimethylamino)ethyl]indazole-3-carboxylate;oxido formate
CID 157877861
tert-butyl 2-(3-formylindazol-1-yl)acetate;2H-indazole-3-carbaldehyde;methyl (2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)prop-2-enoate;(2S)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 158052167
dicesium;2-(bromomethyl)oxolane;ethyl 1H-indazole-3-carboxylate;ethyl 1-(oxolan-2-ylmethyl)indazole-3-carboxylate;hydrogen carbonate
CID 158253731
2-aminoethanol;1-bromo-4-phenoxybenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(4-phenoxyphenyl)indazole-3-carboxylate;N-(2-hydroxyethyl)-1-(4-phenoxyphenyl)indazole-3-carboxamide;hydroxylamine;N-hydroxy-1-(4-phenoxyphenyl)indazole-3-carboxamide;1-(4-phenoxyphenyl)indazole-3-carboxamide
CID 158674718
[5-(1-benzylindazol-3-yl)-1-methylpyrrol-2-yl]methanol;1-benzyl-3-iodoindazole;bromomethylbenzene;3-iodo-2H-indazole;methyl 5-(1-benzylindazol-3-yl)-1-methylpyrrole-2-carboxylate;methyl 1-methyl-5-tributylstannylpyrrole-2-carboxylate
CID 158765072
(3S)-1-azabicyclo[2.2.2]octan-3-amine;bis(N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide);1H-indazole-3-carboxylic acid;1,10,11,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-3,5,7,9,13,15,17,19-octaene-2,12-dione;thionyl dichloride;hydrochloride
CID 159000653
dicesium;3-bromopropoxymethylbenzene;ethyl 1H-indazole-3-carboxylate;ethyl 1-(3-phenylmethoxypropyl)indazole-3-carboxylate;hydrogen carbonate
CID 159109231

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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid (CID 160961957) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid is CC(Br)c1ccccc1.CC(c1ccccc1)n1nc(C(=O)O)c2ccccc21.COC(=O)c1c2ccccc2nn1C(C)c1ccccc1.COC(=O)c1n[nH]c2ccccc12.COC(=O)c1nn(C(C)c2ccccc2)c2ccccc12.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2nn(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1.O=C(O)c1n[nH]c2ccccc12.
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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid?
The InChIKey is SXCRYFGDZQXIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.2C17H16N2O2.C16H14N2O2.C9H8N2O2.C8H9Br.C8H6N2O2.C8H12N2O/c1-15-13-16(2)26-23(29)20(15)14-25-24(30)22-19-11-7-8-12-21(19)28(27-22)17(3)18-9-5-4-6-10-18;1-12(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)16(18-19)17(20)21-2;1-12(13-8-4-3-5-9-13)19-16(17(20)21-2)14-10-6-7-11-15(14)18-19;1-11(12-7-3-2-4-8-12)18-14-10-6-5-9-13(14)15(17-18)16(19)20;1-13-9(12)8-6-4-2-3-5-7(6)10-11-8;1-7(9)8-5-3-2-4-6-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-5-3-6(2)10-8(11)7(5)4-9/h4-13,17H,14H2,1-3H3,(H,25,30)(H,26,29);2*3-12H,1-2H3;2-11H,1H3,(H,19,20);2-5H,1H3,(H,10,11);2-7H,1H3;1-4H,(H,9,10)(H,11,12);3H,4,9H2,1-2H3,(H,10,11).
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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid has a molecular weight of 1903.02 g/mol, XLogP of 20.29, 18 rotatable bonds, 8 hydrogen bond donors, and 22 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]-1-(1-phenylethyl)indazole-3-carboxamide;1H-indazole-3-carboxylic acid;methyl 1H-indazole-3-carboxylate;methyl 1-(1-phenylethyl)indazole-3-carboxylate;methyl 2-(1-phenylethyl)indazole-3-carboxylate;1-(1-phenylethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 160961957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).