2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate

C61H73Br3N6O11Si — CID 159073886

About 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate

2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate (PubChem CID 159073886) has the molecular formula C61H73Br3N6O11Si and a molecular weight of 1334.08 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate
• PubChem CID: 159073886
• Molecular Formula: C61H73Br3N6O11Si
• Molecular Weight: 1334.08 g/mol
• Exact Mass: 1330.27
• IUPAC Name: 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate
• SMILES: CCOC(=O)C(=O)c1cccc(Br)c1.CCOC(=O)C(c1cccc(Br)c1)N(C)C.CN(C)C(C(=O)O)c1cccc(Br)c1.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C(=O)O)N(C)C)c3)cc12
• InChI: InChI=1S/C29H36N4O4Si.C12H16BrNO2.C10H12BrNO2.C10H9BrO3/c1-32(2)27(29(34)35)21-11-9-10-20(16-21)22-17-24-26(23-12-7-8-13-25(23)36-3)31-33(28(24)30-18-22)19-37-14-15-38(4,5)6;1-4-16-12(15)11(14(2)3)9-6-5-7-10(13)8-9;1-12(2)9(10(13)14)7-4-3-5-8(11)6-7;1-2-14-10(13)9(12)7-4-3-5-8(11)6-7/h7-13,16-18,27H,14-15,19H2,1-6H3,(H,34,35);5-8,11H,4H2,1-3H3;3-6,9H,1-2H3,(H,13,14);3-6H,2H2,1H3
• InChIKey: JZZVNQZDIGJBJM-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 203.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.08
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate?

The IUPAC name of 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate (CID 159073886) is 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate.

What is the SMILES notation for 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate?

The canonical SMILES for 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cccc(Br)c1.CCOC(=O)C(c1cccc(Br)c1)N(C)C.CN(C)C(C(=O)O)c1cccc(Br)c1.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C(=O)O)N(C)C)c3)cc12.

What is the InChIKey of 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate?

The InChIKey is JZZVNQZDIGJBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4Si.C12H16BrNO2.C10H12BrNO2.C10H9BrO3/c1-32(2)27(29(34)35)21-11-9-10-20(16-21)22-17-24-26(23-12-7-8-13-25(23)36-3)31-33(28(24)30-18-22)19-37-14-15-38(4,5)6;1-4-16-12(15)11(14(2)3)9-6-5-7-10(13)8-9;1-12(2)9(10(13)14)7-4-3-5-8(11)6-7;1-2-14-10(13)9(12)7-4-3-5-8(11)6-7/h7-13,16-18,27H,14-15,19H2,1-6H3,(H,34,35);5-8,11H,4H2,1-3H3;3-6,9H,1-2H3,(H,13,14);3-6H,2H2,1H3.

What are the key properties of 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate?

2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate has a molecular weight of 1334.08 g/mol, XLogP of 12.72, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-2-(dimethylamino)acetic acid;2-(dimethylamino)-2-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]acetic acid;ethyl 2-(3-bromophenyl)-2-(dimethylamino)acetate;ethyl 2-(3-bromophenyl)-2-oxoacetate is sourced from PubChem (CID 159073886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).