3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid

C51H63N7O7 — CID 161173711

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1C(C)C(=O)N1CCCC1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)C(=O)N3CCCC3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1
InChIInChI=1S/C26H31N3O3.C17H20N2O3.C8H12N2O/c1-16-15-17(2)27-25(31)20(16)11-12-23(30)24-18(3)29(22-10-6-5-9-21(22)24)19(4)26(32)28-13-7-8-14-28;1-11-15(17(21)22)13-7-3-4-8-14(13)19(11)12(2)16(20)18-9-5-6-10-18;1-5-3-6(2)10-8(11)7(5)4-9/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3,(H,27,31);3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,21,22);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyURNGTZFRVKJONW-UHFFFAOYSA-N
MW886.11 g/mol
LogP7.54
Rot. Bonds10

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid (PubChem CID 161173711) has the molecular formula C51H63N7O7 and a molecular weight of 886.11 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid
PubChem CID161173711
Molecular FormulaC51H63N7O7
Molecular Weight886.11 g/mol
Exact Mass885.48
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1C(C)C(=O)N1CCCC1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)C(=O)N3CCCC3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1
InChIInChI=1S/C26H31N3O3.C17H20N2O3.C8H12N2O/c1-16-15-17(2)27-25(31)20(16)11-12-23(30)24-18(3)29(22-10-6-5-9-21(22)24)19(4)26(32)28-13-7-8-14-28;1-11-15(17(21)22)13-7-3-4-8-14(13)19(11)12(2)16(20)18-9-5-6-10-18;1-5-3-6(2)10-8(11)7(5)4-9/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3,(H,27,31);3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,21,22);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyURNGTZFRVKJONW-UHFFFAOYSA-N
XLogP7.54
TPSA196.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.11
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid with MolForge

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Related Compounds

3-Cyclopentyl-1-[2-(4-dimethylamino-pyrrolidin-2-yl)-2-oxo-ethyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 44398743
3-Cyclohexyl-1-[2-(4-dimethylamino-pyrrolidin-2-yl)-2-oxo-ethyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 44398769
methyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[2-[1-[3-[3-[2-[(2S)-2-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129901231
(2S)-2-[[(2R)-1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 129905511
(2S)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2R)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 129905568
3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
CID 118088762
3-[(4S,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-methylindole-2-carboxylic acid
CID 118088933
2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid
CID 153399473
2-[4-[2-Cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid
CID 156430719
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
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 158219823
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

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid (CID 161173711) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1C(C)C(=O)N1CCCC1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)C(=O)N3CCCC3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid?
The InChIKey is URNGTZFRVKJONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.C17H20N2O3.C8H12N2O/c1-16-15-17(2)27-25(31)20(16)11-12-23(30)24-18(3)29(22-10-6-5-9-21(22)24)19(4)26(32)28-13-7-8-14-28;1-11-15(17(21)22)13-7-3-4-8-14(13)19(11)12(2)16(20)18-9-5-6-10-18;1-5-3-6(2)10-8(11)7(5)4-9/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3,(H,27,31);3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,21,22);3H,4,9H2,1-2H3,(H,10,11).
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid has a molecular weight of 886.11 g/mol, XLogP of 7.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;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;2-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)indole-3-carboxylic acid is sourced from PubChem (CID 161173711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).