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

C35H33FN2O8 — CID 157237475

About prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-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-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 157237475) has the molecular formula C35H33FN2O8 and a molecular weight of 628.65 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-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-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 157237475
• Molecular Formula: C35H33FN2O8
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.22
• IUPAC Name: prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-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(C(C)C)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H33FN2O8/c1-4-13-44-34(43)32-30(40)29(39)31(41)35(45-32)46-33(42)20-7-5-19(6-8-20)27-25-14-21-16-37-17-22(21)15-26(25)38(28(27)18(2)3)24-11-9-23(36)10-12-24/h4-12,14-15,17-18,29-32,35,39-41H,1,13,16H2,2-3H3/t29-,30-,31+,32-,35?/m0/s1
• InChIKey: WCWXFFDGOGTRHA-KHGAUMIWSA-N
• XLogP: 4.19
• TPSA: 139.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-propan-2-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-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 157237475) is prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-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-propan-2-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-propan-2-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(C(C)C)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-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is WCWXFFDGOGTRHA-KHGAUMIWSA-N. The full InChI is InChI=1S/C35H33FN2O8/c1-4-13-44-34(43)32-30(40)29(39)31(41)35(45-32)46-33(42)20-7-5-19(6-8-20)27-25-14-21-16-37-17-22(21)15-26(25)38(28(27)18(2)3)24-11-9-23(36)10-12-24/h4-12,14-15,17-18,29-32,35,39-41H,1,13,16H2,2-3H3/t29-,30-,31+,32-,35?/m0/s1.

What are the key properties of prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-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-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 628.65 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 157237475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).