N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

C28H36N4O5 — CID 3887374

About N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 3887374) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 3887374
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
• SMILES: CCN(CC)CCNC(=O)C(=Cc1cn(C)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C28H36N4O5/c1-7-32(8-2)14-13-29-28(34)22(15-20-18-31(3)23-12-10-9-11-21(20)23)30-27(33)19-16-24(35-4)26(37-6)25(17-19)36-5/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,29,34)(H,30,33)
• InChIKey: NPCYJLWCHPNJKF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (CID 3887374) is N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is CCN(CC)CCNC(=O)C(=Cc1cn(C)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?

The InChIKey is NPCYJLWCHPNJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-7-32(8-2)14-13-29-28(34)22(15-20-18-31(3)23-12-10-9-11-21(20)23)30-27(33)19-16-24(35-4)26(37-6)25(17-19)36-5/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,29,34)(H,30,33).

What are the key properties of N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?

N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 508.62 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3887374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).