[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate

C39H32N2O3 — CID 98409586

About [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate

[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98409586) has the molecular formula C39H32N2O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98409586
• Molecular Formula: C39H32N2O3
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.24
• IUPAC Name: [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CCC3)c2ccccc21
• InChI: InChI=1S/C39H32N2O3/c1-2-41-33-23-12-10-20-30(33)36(38(41)27-16-7-4-8-17-27)34(42)25-44-39(43)35-29-19-9-11-22-32(29)40-37-28(18-13-21-31(35)37)24-26-14-5-3-6-15-26/h3-12,14-17,19-20,22-24H,2,13,18,21,25H2,1H3/b28-24-
• InChIKey: QYRRFJNRAOCLSA-COOPMVRXSA-N
• XLogP: 8.79
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate (CID 98409586) is [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate is CCn1c(-c2ccccc2)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CCC3)c2ccccc21.

What is the InChIKey of [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is QYRRFJNRAOCLSA-COOPMVRXSA-N. The full InChI is InChI=1S/C39H32N2O3/c1-2-41-33-23-12-10-20-30(33)36(38(41)27-16-7-4-8-17-27)34(42)25-44-39(43)35-29-19-9-11-22-32(29)40-37-28(18-13-21-31(35)37)24-26-14-5-3-6-15-26/h3-12,14-17,19-20,22-24H,2,13,18,21,25H2,1H3/b28-24-.

What are the key properties of [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?

[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] (4Z)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98409586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).