3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate

C22H23BrN2O7 — CID 160996621

About 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate

3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate (PubChem CID 160996621) has the molecular formula C22H23BrN2O7 and a molecular weight of 507.34 g/mol. Its IUPAC name is 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate.

Molecular Properties

• Compound Name: 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate
• PubChem CID: 160996621
• Molecular Formula: C22H23BrN2O7
• Molecular Weight: 507.34 g/mol
• Exact Mass: 506.07
• IUPAC Name: 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate
• SMILES: COC(=O)CC(=O)OC.Cc1c(CCC(=O)O)c[nH]c1C=C1C(=O)Nc2cc(Br)ccc21
• InChI: InChI=1S/C17H15BrN2O3.C5H8O4/c1-9-10(2-5-16(21)22)8-19-14(9)7-13-12-4-3-11(18)6-15(12)20-17(13)23;1-8-4(6)3-5(7)9-2/h3-4,6-8,19H,2,5H2,1H3,(H,20,23)(H,21,22);3H2,1-2H3
• InChIKey: TVIHFUCXSCJZSC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 134.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.34
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate?

The IUPAC name of 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate (CID 160996621) is 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate.

What is the SMILES notation for 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate?

The canonical SMILES for 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate is COC(=O)CC(=O)OC.Cc1c(CCC(=O)O)c[nH]c1C=C1C(=O)Nc2cc(Br)ccc21.

What is the InChIKey of 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate?

The InChIKey is TVIHFUCXSCJZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3.C5H8O4/c1-9-10(2-5-16(21)22)8-19-14(9)7-13-12-4-3-11(18)6-15(12)20-17(13)23;1-8-4(6)3-5(7)9-2/h3-4,6-8,19H,2,5H2,1H3,(H,20,23)(H,21,22);3H2,1-2H3.

What are the key properties of 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate?

3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate has a molecular weight of 507.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate is sourced from PubChem (CID 160996621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).