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

C25H24N4O3 — CID 59797197

IUPAC3-[(E)-2-(4-aminophenyl)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/c3ccc(N)cc3)c12
InChIInChI=1S/C25H24N4O3/c1-32-24-19(25(31)27-22(15-30)17-5-3-2-4-6-17)12-14-21-23(24)20(28-29-21)13-9-16-7-10-18(26)11-8-16/h2-14,22,30H,15,26H2,1H3,(H,27,31)(H,28,29)/b13-9+/t22-/m1/s1
InChIKeySJABBIBDAHUXOU-SNMYMPMCSA-N
MW428.49 g/mol
LogP3.79
Rot. Bonds7

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

3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 59797197) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
PubChem CID59797197
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-[(E)-2-(4-aminophenyl)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/c3ccc(N)cc3)c12
InChIInChI=1S/C25H24N4O3/c1-32-24-19(25(31)27-22(15-30)17-5-3-2-4-6-17)12-14-21-23(24)20(28-29-21)13-9-16-7-10-18(26)11-8-16/h2-14,22,30H,15,26H2,1H3,(H,27,31)(H,28,29)/b13-9+/t22-/m1/s1
InChIKeySJABBIBDAHUXOU-SNMYMPMCSA-N
XLogP3.79
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of 3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (CID 59797197) is 3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[(E)-2-(4-aminophenyl)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/c3ccc(N)cc3)c12.
What is the InChIKey of 3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is SJABBIBDAHUXOU-SNMYMPMCSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-32-24-19(25(31)27-22(15-30)17-5-3-2-4-6-17)12-14-21-23(24)20(28-29-21)13-9-16-7-10-18(26)11-8-16/h2-14,22,30H,15,26H2,1H3,(H,27,31)(H,28,29)/b13-9+/t22-/m1/s1.
What are the key properties of 3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?
3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-aminophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 59797197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).