2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid

C30H28FN3O5 — CID 123624653

About 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 123624653) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
• PubChem CID: 123624653
• Molecular Formula: C30H28FN3O5
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
• SMILES: Cc1nc2c(cc(C(=O)C(=O)NCc3ccccc3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O
• InChI: InChI=1S/C30H28FN3O5/c1-16-19-10-7-11-39-28(19)23(31)12-20(16)26-21(14-25(35)36)17(2)33-29-22(26)13-24(34(29)3)27(37)30(38)32-15-18-8-5-4-6-9-18/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3,(H,32,38)(H,35,36)
• InChIKey: MGIVEHDOJJFVIJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 123624653) is 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(cc(C(=O)C(=O)NCc3ccccc3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1CC(=O)O.

What is the InChIKey of 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The InChIKey is MGIVEHDOJJFVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O5/c1-16-19-10-7-11-39-28(19)23(31)12-20(16)26-21(14-25(35)36)17(2)33-29-22(26)13-24(34(29)3)27(37)30(38)32-15-18-8-5-4-6-9-18/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3,(H,32,38)(H,35,36).

What are the key properties of 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?

2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 529.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(benzylamino)-2-oxoacetyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123624653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).