prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C36H34FN3O9 — CID 155317918

IUPACprop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H34FN3O9/c1-2-13-47-35(45)33-31(42)30(41)32(43)36(48-33)49-34(44)21-5-3-19(4-6-21)28-25-17-26-22(18-38-39-26)16-27(25)40(24-9-7-23(37)8-10-24)29(28)20-11-14-46-15-12-20/h2-10,16-18,20,30-33,36,41-43H,1,11-15H2,(H,38,39)/t30-,31-,32+,33-,36?/m0/s1
InChIKeyUGFMWKMSFQYUNY-IJOPIYGZSA-N
MW671.68 g/mol
LogP3.90
Rot. Bonds8

About prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 155317918) has the molecular formula C36H34FN3O9 and a molecular weight of 671.68 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID155317918
Molecular FormulaC36H34FN3O9
Molecular Weight671.68 g/mol
Exact Mass671.23
IUPAC Nameprop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C36H34FN3O9/c1-2-13-47-35(45)33-31(42)30(41)32(43)36(48-33)49-34(44)21-5-3-19(4-6-21)28-25-17-26-22(18-38-39-26)16-27(25)40(24-9-7-23(37)8-10-24)29(28)20-11-14-46-15-12-20/h2-10,16-18,20,30-33,36,41-43H,1,11-15H2,(H,38,39)/t30-,31-,32+,33-,36?/m0/s1
InChIKeyUGFMWKMSFQYUNY-IJOPIYGZSA-N
XLogP3.90
TPSA165.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.68
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 155317918) is prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-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)c4cc5cn[nH]c5cc34)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is UGFMWKMSFQYUNY-IJOPIYGZSA-N. The full InChI is InChI=1S/C36H34FN3O9/c1-2-13-47-35(45)33-31(42)30(41)32(43)36(48-33)49-34(44)21-5-3-19(4-6-21)28-25-17-26-22(18-38-39-26)16-27(25)40(24-9-7-23(37)8-10-24)29(28)20-11-14-46-15-12-20/h2-10,16-18,20,30-33,36,41-43H,1,11-15H2,(H,38,39)/t30-,31-,32+,33-,36?/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 671.68 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 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-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 155317918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).