3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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

C95H121Br2ClN11O13+ — CID 161429660

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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
SMILESCC(=O)c1c(C)[nH]c2ccccc12.CC(Br)C(=O)Cl.CC(Br)C(=O)N1CCCC1.COC(=O)c1c(C)n(C(C)C(=O)N2CCCC2)c2ccccc12.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.[CH+]1CCCC1
InChIInChI=1S/C26H31N3O3.C18H22N2O3.C17H20N2O3.C11H11NO.C8H12N2O.C7H12BrNO.C5H9.C3H4BrClO/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;1-12-16(18(22)23-3)14-8-4-5-9-15(14)20(12)13(2)17(21)19-10-6-7-11-19;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;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-5-3-6(2)10-8(11)7(5)4-9;1-6(8)7(10)9-4-2-3-5-9;1-2-4-5-3-1;1-2(4)3(5)6/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3,(H,27,31);4-5,8-9,13H,6-7,10-11H2,1-3H3;3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,21,22);3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);6H,2-5H2,1H3;1H,2-5H2;2H,1H3/q;;;;;;+1;
InChIKeyVXVMPNRRIRNQRR-UHFFFAOYSA-N
MW1820.34 g/mol
LogP17.83
Rot. Bonds16

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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 (PubChem CID 161429660) has the molecular formula C95H121Br2ClN11O13+ and a molecular weight of 1820.34 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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
PubChem CID161429660
Molecular FormulaC95H121Br2ClN11O13+
Molecular Weight1820.34 g/mol
Exact Mass1816.72
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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
SMILESCC(=O)c1c(C)[nH]c2ccccc12.CC(Br)C(=O)Cl.CC(Br)C(=O)N1CCCC1.COC(=O)c1c(C)n(C(C)C(=O)N2CCCC2)c2ccccc12.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.[CH+]1CCCC1
InChIInChI=1S/C26H31N3O3.C18H22N2O3.C17H20N2O3.C11H11NO.C8H12N2O.C7H12BrNO.C5H9.C3H4BrClO/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;1-12-16(18(22)23-3)14-8-4-5-9-15(14)20(12)13(2)17(21)19-10-6-7-11-19;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;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-5-3-6(2)10-8(11)7(5)4-9;1-6(8)7(10)9-4-2-3-5-9;1-2-4-5-3-1;1-2(4)3(5)6/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3,(H,27,31);4-5,8-9,13H,6-7,10-11H2,1-3H3;3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,21,22);3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);6H,2-5H2,1H3;1H,2-5H2;2H,1H3/q;;;;;;+1;
InChIKeyVXVMPNRRIRNQRR-UHFFFAOYSA-N
XLogP17.83
TPSA318.37 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001820.34
LogP ≤ 517.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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 with MolForge

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Related Compounds

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
CID 158932028
sodium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;benzenesulfonyl chloride;1-(benzenesulfonyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide;hydride;3-(2-hydroxy-4,6-dimethylphenyl)-1-(2-methyl-1H-indol-3-yl)propan-1-one;2-methyl-1H-indole-3-carboxylic acid;oxolane
CID 161149279
4,6-dimethyl-3-[3-[2-methyl-1-[(1R)-1-[1-(1-methylazetidin-3-yl)sulfonylpiperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 153158091
3-[3-[1-[(1R)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
CID 148686072
1-(1-cyclopentyl-1-oxopropan-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 71715065
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-propan-2-ylindole-3-carboxamide
CID 122186508
4-methoxy-6-methyl-3-[3-[2-methyl-1-[1-(2-methylpiperidin-4-yl)ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 159277315
3-[3-[1-[(1R)-1-cyclohexylethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 161395557
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)indole-3-carboxamide
CID 71661182
3-[3-[1-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
CID 157252166
4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
CID 159063050
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(2R)-1-methoxypropan-2-yl]-2-methylindole-3-carboxamide
CID 122186509

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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 161429660) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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 is CC(=O)c1c(C)[nH]c2ccccc12.CC(Br)C(=O)Cl.CC(Br)C(=O)N1CCCC1.COC(=O)c1c(C)n(C(C)C(=O)N2CCCC2)c2ccccc12.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.[CH+]1CCCC1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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?
The InChIKey is VXVMPNRRIRNQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3.C18H22N2O3.C17H20N2O3.C11H11NO.C8H12N2O.C7H12BrNO.C5H9.C3H4BrClO/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;1-12-16(18(22)23-3)14-8-4-5-9-15(14)20(12)13(2)17(21)19-10-6-7-11-19;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;1-7-11(8(2)13)9-5-3-4-6-10(9)12-7;1-5-3-6(2)10-8(11)7(5)4-9;1-6(8)7(10)9-4-2-3-5-9;1-2-4-5-3-1;1-2(4)3(5)6/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3,(H,27,31);4-5,8-9,13H,6-7,10-11H2,1-3H3;3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,21,22);3-6,12H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);6H,2-5H2,1H3;1H,2-5H2;2H,1H3/q;;;;;;+1;.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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 has a molecular weight of 1820.34 g/mol, XLogP of 17.83, 16 rotatable bonds, 5 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;2-bromopropanoyl chloride;2-bromo-1-pyrrolidin-1-ylpropan-1-one;cyclopentane;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;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 is sourced from PubChem (CID 161429660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).