3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C32H32N4O5 — CID 4873734

About 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4873734) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4873734
• Molecular Formula: C32H32N4O5
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.24
• IUPAC Name: 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)C(=Cc3cn(C)c4ccccc34)NC(=O)c3ccc(OC)c(OC)c3)c2c1
• InChI: InChI=1S/C32H32N4O5/c1-36-19-22(24-7-5-6-8-28(24)36)15-27(35-31(37)20-9-12-29(40-3)30(16-20)41-4)32(38)33-14-13-21-18-34-26-11-10-23(39-2)17-25(21)26/h5-12,15-19,34H,13-14H2,1-4H3,(H,33,38)(H,35,37)
• InChIKey: NQCIJWLVTUVSSG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 106.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 4873734) is 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2[nH]cc(CCNC(=O)C(=Cc3cn(C)c4ccccc34)NC(=O)c3ccc(OC)c(OC)c3)c2c1.

What is the InChIKey of 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NQCIJWLVTUVSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-36-19-22(24-7-5-6-8-28(24)36)15-27(35-31(37)20-9-12-29(40-3)30(16-20)41-4)32(38)33-14-13-21-18-34-26-11-10-23(39-2)17-25(21)26/h5-12,15-19,34H,13-14H2,1-4H3,(H,33,38)(H,35,37).

What are the key properties of 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 552.63 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4873734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).