ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride

C26H30BrClN4O3S — CID 69155888

About ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride

ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride (PubChem CID 69155888) has the molecular formula C26H30BrClN4O3S and a molecular weight of 593.98 g/mol. Its IUPAC name is ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
• PubChem CID: 69155888
• Molecular Formula: C26H30BrClN4O3S
• Molecular Weight: 593.98 g/mol
• Exact Mass: 592.09
• IUPAC Name: ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(CSc2nc3ccccc3[nH]2)n(C)c2cc(Br)c(O)c(CN3CCCCC3)c12.Cl
• InChI: InChI=1S/C26H29BrN4O3S.ClH/c1-3-34-25(33)23-21(15-35-26-28-18-9-5-6-10-19(18)29-26)30(2)20-13-17(27)24(32)16(22(20)23)14-31-11-7-4-8-12-31;/h5-6,9-10,13,32H,3-4,7-8,11-12,14-15H2,1-2H3,(H,28,29);1H
• InChIKey: HZBITLXDFQWVGX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 83.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.98
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?

The IUPAC name of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride (CID 69155888) is ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?

The canonical SMILES for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride is CCOC(=O)c1c(CSc2nc3ccccc3[nH]2)n(C)c2cc(Br)c(O)c(CN3CCCCC3)c12.Cl.

What is the InChIKey of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?

The InChIKey is HZBITLXDFQWVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O3S.ClH/c1-3-34-25(33)23-21(15-35-26-28-18-9-5-6-10-19(18)29-26)30(2)20-13-17(27)24(32)16(22(20)23)14-31-11-7-4-8-12-31;/h5-6,9-10,13,32H,3-4,7-8,11-12,14-15H2,1-2H3,(H,28,29);1H.

What are the key properties of ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride?

ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride has a molecular weight of 593.98 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 69155888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).