(2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene

C120H144Br5Cl2N11O21 — CID 157220174

About (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene

(2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene (PubChem CID 157220174) has the molecular formula C120H144Br5Cl2N11O21 and a molecular weight of 2546.95 g/mol. Its IUPAC name is (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene.

Molecular Properties

• Compound Name: (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene
• PubChem CID: 157220174
• Molecular Formula: C120H144Br5Cl2N11O21
• Molecular Weight: 2546.95 g/mol
• Exact Mass: 2539.58
• IUPAC Name: (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene
• SMILES: C=CC.C=Cc1c(CC(=O)OCC)c2nc(C)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)CC1=CCc2ccc(C)nc21.CCOC(=O)Cc1c(Br)n(C(=O)OC(C)(C)C)c2ccc(C)nc12.CCOC(=O)Cc1c(Br)n(C(=O)OC(C)(C)C)c2ccc(C)nc12.CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)c(C)nc12.CNc1ccc(Cl)cc1.C[C@@H](Cc1cccc(Br)c1)C(=O)N(C)c1ccc(Cl)cc1.C[C@@H](Cc1cccc(Br)c1)C(=O)O
• InChI: InChI=1S/C19H24N2O4.C17H17BrClNO.3C17H21BrN2O4.C13H15NO2.C10H11BrO2.C7H8ClN.C3H6/c1-7-14-13(11-16(22)24-8-2)17-15(10-9-12(3)20-17)21(14)18(23)25-19(4,5)6;1-12(10-13-4-3-5-14(18)11-13)17(21)20(2)16-8-6-15(19)7-9-16;1-6-23-14(21)7-11-9-20(16(22)24-17(3,4)5)13-8-12(18)10(2)19-15(11)13;2*1-6-23-13(21)9-11-14-12(8-7-10(2)19-14)20(15(11)18)16(22)24-17(3,4)5;1-3-16-12(15)8-11-7-6-10-5-4-9(2)14-13(10)11;1-7(10(12)13)5-8-3-2-4-9(11)6-8;1-9-7-4-2-6(8)3-5-7;1-3-2/h7,9-10H,1,8,11H2,2-6H3;3-9,11-12H,10H2,1-2H3;8-9H,6-7H2,1-5H3;2*7-8H,6,9H2,1-5H3;4-5,7H,3,6,8H2,1-2H3;2-4,6-7H,5H2,1H3,(H,12,13);2-5,9H,1H3;3H,1H2,2H3/t;12-;;;;;7-;;/m.0....0../s1
• InChIKey: ASWUBVAMRPLHRC-DXJUQGAQSA-N
• XLogP: 29.38
• TPSA: 390.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2546.95
LogP ≤ 5	29.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene?

The IUPAC name of (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene (CID 157220174) is (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene.

What is the SMILES notation for (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene?

The canonical SMILES for (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene is C=CC.C=Cc1c(CC(=O)OCC)c2nc(C)ccc2n1C(=O)OC(C)(C)C.CCOC(=O)CC1=CCc2ccc(C)nc21.CCOC(=O)Cc1c(Br)n(C(=O)OC(C)(C)C)c2ccc(C)nc12.CCOC(=O)Cc1c(Br)n(C(=O)OC(C)(C)C)c2ccc(C)nc12.CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2cc(Br)c(C)nc12.CNc1ccc(Cl)cc1.C[C@@H](Cc1cccc(Br)c1)C(=O)N(C)c1ccc(Cl)cc1.C[C@@H](Cc1cccc(Br)c1)C(=O)O.

What is the InChIKey of (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene?

The InChIKey is ASWUBVAMRPLHRC-DXJUQGAQSA-N. The full InChI is InChI=1S/C19H24N2O4.C17H17BrClNO.3C17H21BrN2O4.C13H15NO2.C10H11BrO2.C7H8ClN.C3H6/c1-7-14-13(11-16(22)24-8-2)17-15(10-9-12(3)20-17)21(14)18(23)25-19(4,5)6;1-12(10-13-4-3-5-14(18)11-13)17(21)20(2)16-8-6-15(19)7-9-16;1-6-23-14(21)7-11-9-20(16(22)24-17(3,4)5)13-8-12(18)10(2)19-15(11)13;2*1-6-23-13(21)9-11-14-12(8-7-10(2)19-14)20(15(11)18)16(22)24-17(3,4)5;1-3-16-12(15)8-11-7-6-10-5-4-9(2)14-13(10)11;1-7(10(12)13)5-8-3-2-4-9(11)6-8;1-9-7-4-2-6(8)3-5-7;1-3-2/h7,9-10H,1,8,11H2,2-6H3;3-9,11-12H,10H2,1-2H3;8-9H,6-7H2,1-5H3;2*7-8H,6,9H2,1-5H3;4-5,7H,3,6,8H2,1-2H3;2-4,6-7H,5H2,1H3,(H,12,13);2-5,9H,1H3;3H,1H2,2H3/t;12-;;;;;7-;;/m.0....0../s1.

What are the key properties of (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene?

(2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene has a molecular weight of 2546.95 g/mol, XLogP of 29.38, 24 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3-bromophenyl)-N-(4-chlorophenyl)-N,2-dimethylpropanamide;(2S)-3-(3-bromophenyl)-2-methylpropanoic acid;bis(tert-butyl 2-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate);tert-butyl 6-bromo-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methylpyrrolo[3,2-b]pyridine-1-carboxylate;4-chloro-N-methylaniline;ethyl 2-(2-methyl-5H-cyclopenta[b]pyridin-7-yl)acetate;prop-1-ene is sourced from PubChem (CID 157220174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).