N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

C31H31N3O5 — CID 3986882

About N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 3986882) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 3986882
• Molecular Formula: C31H31N3O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
• SMILES: CCn1cc(C=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)N2CCc3ccccc32)c2ccccc21
• InChI: InChI=1S/C31H31N3O5/c1-5-33-19-22(23-11-7-9-13-26(23)33)16-24(31(36)34-15-14-20-10-6-8-12-25(20)34)32-30(35)21-17-27(37-2)29(39-4)28(18-21)38-3/h6-13,16-19H,5,14-15H2,1-4H3,(H,32,35)
• InChIKey: HKMNGJQJVBRNIX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (CID 3986882) is N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is CCn1cc(C=C(NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)N2CCc3ccccc32)c2ccccc21.

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

The InChIKey is HKMNGJQJVBRNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-5-33-19-22(23-11-7-9-13-26(23)33)16-24(31(36)34-15-14-20-10-6-8-12-25(20)34)32-30(35)21-17-27(37-2)29(39-4)28(18-21)38-3/h6-13,16-19H,5,14-15H2,1-4H3,(H,32,35).

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

N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 525.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3986882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).