1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione

C22H24N4O5 — CID 143573427

About 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 143573427) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 143573427
• Molecular Formula: C22H24N4O5
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.17
• IUPAC Name: 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
• SMILES: C=C/C=C(\C=C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(OC)ncc(OC)c23)CC1
• InChI: InChI=1S/C22H24N4O5/c1-5-7-14(6-2)21(28)25-8-10-26(11-9-25)22(29)19(27)15-12-23-18-17(15)16(30-3)13-24-20(18)31-4/h5-7,12-13,23H,1-2,8-11H2,3-4H3/b14-7+
• InChIKey: FESSALIGMJSEAO-VGOFMYFVSA-N
• XLogP: 1.73
• TPSA: 104.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione (CID 143573427) is 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione is C=C/C=C(\C=C)C(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(OC)ncc(OC)c23)CC1.

What is the InChIKey of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione?

The InChIKey is FESSALIGMJSEAO-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-5-7-14(6-2)21(28)25-8-10-26(11-9-25)22(29)19(27)15-12-23-18-17(15)16(30-3)13-24-20(18)31-4/h5-7,12-13,23H,1-2,8-11H2,3-4H3/b14-7+.

What are the key properties of 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione?

1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 424.46 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 143573427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).