prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C37H35FN2O9 — CID 158295628

About prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 158295628) has the molecular formula C37H35FN2O9 and a molecular weight of 670.69 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 158295628
• Molecular Formula: C37H35FN2O9
• Molecular Weight: 670.69 g/mol
• Exact Mass: 670.23
• IUPAC Name: prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H35FN2O9/c1-2-13-47-36(45)34-32(42)31(41)33(43)37(48-34)49-35(44)22-5-3-20(4-6-22)29-27-16-23-18-39-19-24(23)17-28(27)40(26-9-7-25(38)8-10-26)30(29)21-11-14-46-15-12-21/h2-10,16-17,19,21,31-34,37,41-43H,1,11-15,18H2/t31-,32-,33+,34-,37?/m0/s1
• InChIKey: RKSMZWUXDLSUJB-IWJXCXKRSA-N
• XLogP: 3.96
• TPSA: 149.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 158295628) is prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is RKSMZWUXDLSUJB-IWJXCXKRSA-N. The full InChI is InChI=1S/C37H35FN2O9/c1-2-13-47-36(45)34-32(42)31(41)33(43)37(48-34)49-35(44)22-5-3-20(4-6-22)29-27-16-23-18-39-19-24(23)17-28(27)40(26-9-7-25(38)8-10-26)30(29)21-11-14-46-15-12-21/h2-10,16-17,19,21,31-34,37,41-43H,1,11-15,18H2/t31-,32-,33+,34-,37?/m0/s1.

What are the key properties of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 670.69 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 158295628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).