benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate

C35H38N2O6 — CID 102206852

About benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate

benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate (PubChem CID 102206852) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
• PubChem CID: 102206852
• Molecular Formula: C35H38N2O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27
• IUPAC Name: benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
• SMILES: COC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c3c2CCc2ccccc2-3)[nH]c(C(=O)OC(C)(C)C)c1C
• InChI: InChI=1S/C35H38N2O6/c1-21-24(17-18-29(38)41-5)27(36-31(21)34(40)43-35(2,3)4)19-28-26-16-15-23-13-9-10-14-25(23)30(26)32(37-28)33(39)42-20-22-11-7-6-8-12-22/h6-14,36-37H,15-20H2,1-5H3
• InChIKey: FXIPSSBQMLPJRQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 110.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate?

The IUPAC name of benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate (CID 102206852) is benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate.

What is the SMILES notation for benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate?

The canonical SMILES for benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate is COC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c3c2CCc2ccccc2-3)[nH]c(C(=O)OC(C)(C)C)c1C.

What is the InChIKey of benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate?

The InChIKey is FXIPSSBQMLPJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6/c1-21-24(17-18-29(38)41-5)27(36-31(21)34(40)43-35(2,3)4)19-28-26-16-15-23-13-9-10-14-25(23)30(26)32(37-28)33(39)42-20-22-11-7-6-8-12-22/h6-14,36-37H,15-20H2,1-5H3.

What are the key properties of benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate?

benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate is sourced from PubChem (CID 102206852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).