N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

C35H38N6O5 — CID 135441352

About N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 135441352) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• PubChem CID: 135441352
• Molecular Formula: C35H38N6O5
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.29
• IUPAC Name: N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• SMILES: CCN(CC)CC(O)COc1ccc(/N=C/c2c(O)[nH]c3cc(C(=O)c4cccc(NC(=O)c5cc(C)nn5C)c4)ccc23)cc1
• InChI: InChI=1S/C35H38N6O5/c1-5-41(6-2)20-27(42)21-46-28-13-11-25(12-14-28)36-19-30-29-15-10-24(18-31(29)38-34(30)44)33(43)23-8-7-9-26(17-23)37-35(45)32-16-22(3)39-40(32)4/h7-19,27,38,42,44H,5-6,20-21H2,1-4H3,(H,37,45)/b36-19+
• InChIKey: JKTUSTMDLKHNKX-ODNPBWNPSA-N
• XLogP: 5.23
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 135441352) is N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is CCN(CC)CC(O)COc1ccc(/N=C/c2c(O)[nH]c3cc(C(=O)c4cccc(NC(=O)c5cc(C)nn5C)c4)ccc23)cc1.

What is the InChIKey of N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

The InChIKey is JKTUSTMDLKHNKX-ODNPBWNPSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-5-41(6-2)20-27(42)21-46-28-13-11-25(12-14-28)36-19-30-29-15-10-24(18-31(29)38-34(30)44)33(43)23-8-7-9-26(17-23)37-35(45)32-16-22(3)39-40(32)4/h7-19,27,38,42,44H,5-6,20-21H2,1-4H3,(H,37,45)/b36-19+.

What are the key properties of N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?

N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 622.73 g/mol, XLogP of 5.23, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]iminomethyl]-2-hydroxy-1H-indole-6-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 135441352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).