(2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate

C32H31ClN2O6 — CID 11706884

About (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate

(2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 11706884) has the molecular formula C32H31ClN2O6 and a molecular weight of 575.06 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 11706884
• Molecular Formula: C32H31ClN2O6
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.19
• IUPAC Name: (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate
• SMILES: COc1ccc2c(c1)c(CC(=O)N1CCCC1C(=O)Oc1ccc(C)cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H31ClN2O6/c1-19-7-14-28(29(16-19)40-4)41-32(38)27-6-5-15-34(27)30(36)18-24-20(2)35(26-13-12-23(39-3)17-25(24)26)31(37)21-8-10-22(33)11-9-21/h7-14,16-17,27H,5-6,15,18H2,1-4H3
• InChIKey: ZYEKQKBBSFPSMH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate (CID 11706884) is (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate is COc1ccc2c(c1)c(CC(=O)N1CCCC1C(=O)Oc1ccc(C)cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate?

The InChIKey is ZYEKQKBBSFPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O6/c1-19-7-14-28(29(16-19)40-4)41-32(38)27-6-5-15-34(27)30(36)18-24-20(2)35(26-13-12-23(39-3)17-25(24)26)31(37)21-8-10-22(33)11-9-21/h7-14,16-17,27H,5-6,15,18H2,1-4H3.

What are the key properties of (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate?

(2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 575.06 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-4-methylphenyl) 1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11706884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).