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

C25H22ClN3O3 — CID 91176039

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

3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 91176039) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
• PubChem CID: 91176039
• Molecular Formula: C25H22ClN3O3
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.13
• IUPAC Name: 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
• SMILES: COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2[nH]nc(C=Cc3ccc(Cl)cc3)c12
• InChI: InChI=1S/C25H22ClN3O3/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,15H2,1H3,(H,27,31)(H,28,29)/t22-/m1/s1
• InChIKey: OREUNTSOQPDNHN-JOCHJYFZSA-N
• XLogP: 4.86
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?

The IUPAC name of 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide (CID 91176039) is 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?

The canonical SMILES for 3-[2-(4-chlorophenyl)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=Cc3ccc(Cl)cc3)c12.

What is the InChIKey of 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?

The InChIKey is OREUNTSOQPDNHN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22ClN3O3/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,15H2,1H3,(H,27,31)(H,28,29)/t22-/m1/s1.

What are the key properties of 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide?

3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 447.92 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)ethenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 91176039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).