3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

C29H28N4O3S — CID 56591396

About 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide

3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (PubChem CID 56591396) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
• PubChem CID: 56591396
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide
• SMILES: COc1cccc(O)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5sccc5c4)c3c2)C1
• InChI: InChI=1S/C29H28N4O3S/c1-36-26-6-2-5-25(34)23(26)17-33-12-3-4-21(16-33)30-29(35)20-7-9-24-22(15-20)28(32-31-24)19-8-10-27-18(14-19)11-13-37-27/h2,5-11,13-15,21,34H,3-4,12,16-17H2,1H3,(H,30,35)(H,31,32)/t21-/m1/s1
• InChIKey: KLSJQIARHYZYFN-OAQYLSRUSA-N
• XLogP: 5.55
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?

The IUPAC name of 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide (CID 56591396) is 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?

The canonical SMILES for 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is COc1cccc(O)c1CN1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5sccc5c4)c3c2)C1.

What is the InChIKey of 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?

The InChIKey is KLSJQIARHYZYFN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-36-26-6-2-5-25(34)23(26)17-33-12-3-4-21(16-33)30-29(35)20-7-9-24-22(15-20)28(32-31-24)19-8-10-27-18(14-19)11-13-37-27/h2,5-11,13-15,21,34H,3-4,12,16-17H2,1H3,(H,30,35)(H,31,32)/t21-/m1/s1.

What are the key properties of 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide?

3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzothiophen-5-yl)-N-[(3R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).