3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide

C25H22FN3O3 — CID 59797103

IUPAC3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(/C=C/c3cccc(F)c3)c12
InChIInChI=1S/C25H22FN3O3/c1-32-24-19(25(31)27-22(15-30)17-7-3-2-4-8-17)11-13-21-23(24)20(28-29-21)12-10-16-6-5-9-18(26)14-16/h2-14,22,30H,15H2,1H3,(H,27,31)(H,28,29)/b12-10+/t22-/m1/s1
InChIKeyJYHJSEORHWWDRG-RSNBEDGSSA-N
MW431.47 g/mol
LogP4.34
Rot. Bonds7

About 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide

3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 59797103) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
PubChem CID59797103
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(/C=C/c3cccc(F)c3)c12
InChIInChI=1S/C25H22FN3O3/c1-32-24-19(25(31)27-22(15-30)17-7-3-2-4-8-17)11-13-21-23(24)20(28-29-21)12-10-16-6-5-9-18(26)14-16/h2-14,22,30H,15H2,1H3,(H,27,31)(H,28,29)/b12-10+/t22-/m1/s1
InChIKeyJYHJSEORHWWDRG-RSNBEDGSSA-N
XLogP4.34
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (CID 59797103) is 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide is COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(/C=C/c3cccc(F)c3)c12.
What is the InChIKey of 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is JYHJSEORHWWDRG-RSNBEDGSSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-32-24-19(25(31)27-22(15-30)17-7-3-2-4-8-17)11-13-21-23(24)20(28-29-21)12-10-16-6-5-9-18(26)14-16/h2-14,22,30H,15H2,1H3,(H,27,31)(H,28,29)/b12-10+/t22-/m1/s1.
What are the key properties of 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-fluorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 59797103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).