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

C30H32FN3O8 — CID 146522762

IUPACprop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H32FN3O8/c1-4-11-40-29(39)28-26(37)25(36)27(38)30(42-28)41-23(35)10-9-19-20-13-21-16(14-32-33-21)12-22(20)34(24(19)15(2)3)18-7-5-17(31)6-8-18/h4-8,12-15,25-28,30,36-38H,1,9-11H2,2-3H3,(H,32,33)/t25-,26-,27+,28-,30?/m1/s1
InChIKeyNJURMCQCBYPHDB-VAUJRCAMSA-N
MW581.60 g/mol
LogP2.78
Rot. Bonds9

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

prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 146522762) has the molecular formula C30H32FN3O8 and a molecular weight of 581.60 g/mol. Its IUPAC name is prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID146522762
Molecular FormulaC30H32FN3O8
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Nameprop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H32FN3O8/c1-4-11-40-29(39)28-26(37)25(36)27(38)30(42-28)41-23(35)10-9-19-20-13-21-16(14-32-33-21)12-22(20)34(24(19)15(2)3)18-7-5-17(31)6-8-18/h4-8,12-15,25-28,30,36-38H,1,9-11H2,2-3H3,(H,32,33)/t25-,26-,27+,28-,30?/m1/s1
InChIKeyNJURMCQCBYPHDB-VAUJRCAMSA-N
XLogP2.78
TPSA156.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 146522762) is prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is NJURMCQCBYPHDB-VAUJRCAMSA-N. The full InChI is InChI=1S/C30H32FN3O8/c1-4-11-40-29(39)28-26(37)25(36)27(38)30(42-28)41-23(35)10-9-19-20-13-21-16(14-32-33-21)12-22(20)34(24(19)15(2)3)18-7-5-17(31)6-8-18/h4-8,12-15,25-28,30,36-38H,1,9-11H2,2-3H3,(H,32,33)/t25-,26-,27+,28-,30?/m1/s1.
What are the key properties of prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 581.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 146522762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).