1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate

C32H37FN2O7 — CID 164762317

About 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate (PubChem CID 164762317) has the molecular formula C32H37FN2O7 and a molecular weight of 580.65 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate
• PubChem CID: 164762317
• Molecular Formula: C32H37FN2O7
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.26
• IUPAC Name: 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate
• SMILES: COC(=O)c1cc(F)cc2c1c(C=O)c(-c1ccc(C3(C)CCCN3C(=O)OC(C)(C)C)cc1)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H37FN2O7/c1-30(2,3)41-28(38)34-15-9-14-32(34,7)20-12-10-19(11-13-20)26-23(18-36)25-22(27(37)40-8)16-21(33)17-24(25)35(26)29(39)42-31(4,5)6/h10-13,16-18H,9,14-15H2,1-8H3
• InChIKey: MUSSLHKYADIFAR-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 104.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate (CID 164762317) is 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate is COC(=O)c1cc(F)cc2c1c(C=O)c(-c1ccc(C3(C)CCCN3C(=O)OC(C)(C)C)cc1)n2C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate?

The InChIKey is MUSSLHKYADIFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O7/c1-30(2,3)41-28(38)34-15-9-14-32(34,7)20-12-10-19(11-13-20)26-23(18-36)25-22(27(37)40-8)16-21(33)17-24(25)35(26)29(39)42-31(4,5)6/h10-13,16-18H,9,14-15H2,1-8H3.

What are the key properties of 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate?

1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate has a molecular weight of 580.65 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-methyl 6-fluoro-3-formyl-2-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]indole-1,4-dicarboxylate is sourced from PubChem (CID 164762317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).