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

C34H32FN3O8 — CID 155317939

IUPACprop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-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(C(C)C)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H32FN3O8/c1-4-13-44-33(43)31-29(40)28(39)30(41)34(45-31)46-32(42)19-7-5-18(6-8-19)26-23-15-24-20(16-36-37-24)14-25(23)38(27(26)17(2)3)22-11-9-21(35)10-12-22/h4-12,14-17,28-31,34,39-41H,1,13H2,2-3H3,(H,36,37)/t28-,29-,30+,31-,34?/m0/s1
InChIKeyRULSZDYVTALEHE-WONXJRQXSA-N
MW629.64 g/mol
LogP4.13
Rot. Bonds8

About prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 155317939) has the molecular formula C34H32FN3O8 and a molecular weight of 629.64 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID155317939
Molecular FormulaC34H32FN3O8
Molecular Weight629.64 g/mol
Exact Mass629.22
IUPAC Nameprop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-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(C(C)C)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H32FN3O8/c1-4-13-44-33(43)31-29(40)28(39)30(41)34(45-31)46-32(42)19-7-5-18(6-8-19)26-23-15-24-20(16-36-37-24)14-25(23)38(27(26)17(2)3)22-11-9-21(35)10-12-22/h4-12,14-17,28-31,34,39-41H,1,13H2,2-3H3,(H,36,37)/t28-,29-,30+,31-,34?/m0/s1
InChIKeyRULSZDYVTALEHE-WONXJRQXSA-N
XLogP4.13
TPSA156.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.64
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 155317939) is prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-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-propan-2-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-propan-2-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(C(C)C)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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is RULSZDYVTALEHE-WONXJRQXSA-N. The full InChI is InChI=1S/C34H32FN3O8/c1-4-13-44-33(43)31-29(40)28(39)30(41)34(45-31)46-32(42)19-7-5-18(6-8-19)26-23-15-24-20(16-36-37-24)14-25(23)38(27(26)17(2)3)22-11-9-21(35)10-12-22/h4-12,14-17,28-31,34,39-41H,1,13H2,2-3H3,(H,36,37)/t28-,29-,30+,31-,34?/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 629.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 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-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 155317939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).