2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate

C29H27ClN2O6 — CID 177454612

About 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate

2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate (PubChem CID 177454612) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate.

Molecular Properties

• Compound Name: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate
• PubChem CID: 177454612
• Molecular Formula: C29H27ClN2O6
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate
• SMILES: COc1ccc2c(c1)c(CC(=O)OCCOC(=O)CCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H27ClN2O6/c1-19-24(17-28(34)38-15-14-37-27(33)12-5-20-4-3-13-31-18-20)25-16-23(36-2)10-11-26(25)32(19)29(35)21-6-8-22(30)9-7-21/h3-4,6-11,13,16,18H,5,12,14-15,17H2,1-2H3
• InChIKey: YJXHYLWHCWCQPX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 96.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate?

The IUPAC name of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate (CID 177454612) is 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate.

What is the SMILES notation for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate?

The canonical SMILES for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate is COc1ccc2c(c1)c(CC(=O)OCCOC(=O)CCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate?

The InChIKey is YJXHYLWHCWCQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-19-24(17-28(34)38-15-14-37-27(33)12-5-20-4-3-13-31-18-20)25-16-23(36-2)10-11-26(25)32(19)29(35)21-6-8-22(30)9-7-21/h3-4,6-11,13,16,18H,5,12,14-15,17H2,1-2H3.

What are the key properties of 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate?

2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate has a molecular weight of 535.00 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 177454612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).