methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate

C32H35N3O5 — CID 14882547

About methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate

methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate (PubChem CID 14882547) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate
• PubChem CID: 14882547
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(Cn2cc(/C=C/C(=O)N3CCCC3)c3ccc(/C=C/C(=O)N4CCCC4)cc32)c(OC)c1
• InChI: InChI=1S/C32H35N3O5/c1-39-29-20-24(32(38)40-2)9-10-26(29)22-35-21-25(11-14-31(37)34-17-5-6-18-34)27-12-7-23(19-28(27)35)8-13-30(36)33-15-3-4-16-33/h7-14,19-21H,3-6,15-18,22H2,1-2H3/b13-8+,14-11+
• InChIKey: QZPHPDBXPIWKIW-HVUCGZAQSA-N
• XLogP: 4.76
• TPSA: 81.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate?

The IUPAC name of methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate (CID 14882547) is methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate?

The canonical SMILES for methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cn2cc(/C=C/C(=O)N3CCCC3)c3ccc(/C=C/C(=O)N4CCCC4)cc32)c(OC)c1.

What is the InChIKey of methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate?

The InChIKey is QZPHPDBXPIWKIW-HVUCGZAQSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-39-29-20-24(32(38)40-2)9-10-26(29)22-35-21-25(11-14-31(37)34-17-5-6-18-34)27-12-7-23(19-28(27)35)8-13-30(36)33-15-3-4-16-33/h7-14,19-21H,3-6,15-18,22H2,1-2H3/b13-8+,14-11+.

What are the key properties of methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate?

methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate has a molecular weight of 541.65 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 14882547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).