2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide

C30H33N7O2 — CID 135992201

About 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide

2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide (PubChem CID 135992201) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide
• PubChem CID: 135992201
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(-c5ccccc5)c(C(=O)NCCCCO)[nH]4)c3c2)c1C
• InChI: InChI=1S/C30H33N7O2/c1-3-31-16-22-17-32-18-24(19(22)2)21-11-12-25-23(15-21)27(37-36-25)29-34-26(20-9-5-4-6-10-20)28(35-29)30(39)33-13-7-8-14-38/h4-6,9-12,15,17-18,31,38H,3,7-8,13-14,16H2,1-2H3,(H,33,39)(H,34,35)(H,36,37)
• InChIKey: BGWGBPGBMKNBKQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 131.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide?

The IUPAC name of 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide (CID 135992201) is 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide.

What is the SMILES notation for 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide?

The canonical SMILES for 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide is CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(-c5ccccc5)c(C(=O)NCCCCO)[nH]4)c3c2)c1C.

What is the InChIKey of 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide?

The InChIKey is BGWGBPGBMKNBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-3-31-16-22-17-32-18-24(19(22)2)21-11-12-25-23(15-21)27(37-36-25)29-34-26(20-9-5-4-6-10-20)28(35-29)30(39)33-13-7-8-14-38/h4-6,9-12,15,17-18,31,38H,3,7-8,13-14,16H2,1-2H3,(H,33,39)(H,34,35)(H,36,37).

What are the key properties of 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide?

2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.60, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-N-(4-hydroxybutyl)-4-phenyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 135992201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).