2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide

C75H70Br3F4N7O9 — CID 90780333

About 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide

2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide (PubChem CID 90780333) has the molecular formula C75H70Br3F4N7O9 and a molecular weight of 1529.13 g/mol. Its IUPAC name is 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide
• PubChem CID: 90780333
• Molecular Formula: C75H70Br3F4N7O9
• Molecular Weight: 1529.13 g/mol
• Exact Mass: 1525.27
• IUPAC Name: 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C(F)c1cccc(Br)c1.COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(F)C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(C)c2ncc(-c3cccc(C(F)C(=O)N(C)C)c3)cc12.O=C(O)C(F)c1cccc(Br)c1.O=C(O)Cc1cccc(Br)c1
• InChI: InChI=1S/C25H24FN3O2.C24H22FN3O2.C10H11BrFNO.C8H6BrFO2.C8H7BrO2/c1-28(2)25(30)23(26)17-9-7-8-16(12-17)18-13-20-21(15-29(3)24(20)27-14-18)19-10-5-6-11-22(19)31-4;1-28(2)24(29)22(25)16-8-6-7-15(11-16)17-12-19-20(14-27-23(19)26-13-17)18-9-4-5-10-21(18)30-3;1-13(2)10(14)9(12)7-4-3-5-8(11)6-7;9-6-3-1-2-5(4-6)7(10)8(11)12;9-7-3-1-2-6(4-7)5-8(10)11/h5-15,23H,1-4H3;4-14,22H,1-3H3,(H,26,27);3-6,9H,1-2H3;1-4,7H,(H,11,12);1-4H,5H2,(H,10,11)
• InChIKey: XHECHAAZTHVCGC-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 200.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1529.13
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide?

The IUPAC name of 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide (CID 90780333) is 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide is CN(C)C(=O)C(F)c1cccc(Br)c1.COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(F)C(=O)N(C)C)c3)cc12.COc1ccccc1-c1cn(C)c2ncc(-c3cccc(C(F)C(=O)N(C)C)c3)cc12.O=C(O)C(F)c1cccc(Br)c1.O=C(O)Cc1cccc(Br)c1.

What is the InChIKey of 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide?

The InChIKey is XHECHAAZTHVCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2.C24H22FN3O2.C10H11BrFNO.C8H6BrFO2.C8H7BrO2/c1-28(2)25(30)23(26)17-9-7-8-16(12-17)18-13-20-21(15-29(3)24(20)27-14-18)19-10-5-6-11-22(19)31-4;1-28(2)24(29)22(25)16-8-6-7-15(11-16)17-12-19-20(14-27-23(19)26-13-17)18-9-4-5-10-21(18)30-3;1-13(2)10(14)9(12)7-4-3-5-8(11)6-7;9-6-3-1-2-5(4-6)7(10)8(11)12;9-7-3-1-2-6(4-7)5-8(10)11/h5-15,23H,1-4H3;4-14,22H,1-3H3,(H,26,27);3-6,9H,1-2H3;1-4,7H,(H,11,12);1-4H,5H2,(H,10,11).

What are the key properties of 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide?

2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide has a molecular weight of 1529.13 g/mol, XLogP of 17.19, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-2-fluoroacetic acid;2-(3-bromophenyl)-2-fluoro-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide;2-fluoro-2-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 90780333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).