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

C97H126Br2ClCs2FN11O16+ — CID 159242206

About 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

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 (PubChem CID 159242206) has the molecular formula C97H126Br2ClCs2FN11O16+ and a molecular weight of 2183.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159242206
• Molecular Formula: C97H126Br2ClCs2FN11O16+
• Molecular Weight: 2183.21 g/mol
• Exact Mass: 2179.56
• IUPAC Name: 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
• SMILES: C1CCCC1.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.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+]
• InChI: InChI=1S/C26H31N3O3.C18H22N2O3.C17H20N2O3.C11H11NO.C8H12N2O.C7H12BrNO.C5H10.C3H4BrClO.CH2F.CH2O3.2Cs/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;1-2;2-1-4-3;;/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;1-5H2;2H,1H3;1H2;1,3H;;/q;;;;;;;;-1;;2*+1/i/hD
• InChIKey: RGDUYHJTJFDCFX-DYCDLGHISA-N
• XLogP: 12.40
• TPSA: 364.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2183.21
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C1CCCC1.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.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].

What is the InChIKey of 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?

The InChIKey is RGDUYHJTJFDCFX-DYCDLGHISA-N. The full InChI is InChI=1S/C26H31N3O3.C18H22N2O3.C17H20N2O3.C11H11NO.C8H12N2O.C7H12BrNO.C5H10.C3H4BrClO.CH2F.CH2O3.2Cs/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;1-2;2-1-4-3;;/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;1-5H2;2H,1H3;1H2;1,3H;;/q;;;;;;;;-1;;2*+1/i/hD.

What are the key properties of 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?

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 has a molecular weight of 2183.21 g/mol, XLogP of 12.40, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159242206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).