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

C32H30N6O4 — CID 152755369

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

N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 152755369) has the molecular formula C32H30N6O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• PubChem CID: 152755369
• Molecular Formula: C32H30N6O4
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.23
• IUPAC Name: N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4[nH]c(O)c(/C=N/c5ccc(N6CCOCC6)cc5)c4c3)c2)n(C)n1
• InChI: InChI=1S/C32H30N6O4/c1-20-16-29(37(2)36-20)32(41)34-24-5-3-4-21(17-24)30(39)22-6-11-28-26(18-22)27(31(40)35-28)19-33-23-7-9-25(10-8-23)38-12-14-42-15-13-38/h3-11,16-19,35,40H,12-15H2,1-2H3,(H,34,41)/b33-19+
• InChIKey: PLPSGNGHXTXWKV-HNSNBQBZSA-N
• XLogP: 4.99
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 152755369) is N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4[nH]c(O)c(/C=N/c5ccc(N6CCOCC6)cc5)c4c3)c2)n(C)n1.

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

The InChIKey is PLPSGNGHXTXWKV-HNSNBQBZSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-20-16-29(37(2)36-20)32(41)34-24-5-3-4-21(17-24)30(39)22-6-11-28-26(18-22)27(31(40)35-28)19-33-23-7-9-25(10-8-23)38-12-14-42-15-13-38/h3-11,16-19,35,40H,12-15H2,1-2H3,(H,34,41)/b33-19+.

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

N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-hydroxy-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indole-5-carbonyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 152755369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).