N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

C28H25N5O3 — CID 135641990

About N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 135641990) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 135641990
• Molecular Formula: C28H25N5O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H25N5O3/c1-18-7-9-19(10-8-18)17-36-26-12-11-20(13-27(26)35-2)24-14-25(32-31-24)28(34)33-30-16-21-15-29-23-6-4-3-5-22(21)23/h3-16,29H,17H2,1-2H3,(H,31,32)(H,33,34)/b30-16+
• InChIKey: MJKIBYVXDJVCGN-OKCVXOCRSA-N
• XLogP: 5.22
• TPSA: 104.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (CID 135641990) is N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is COc1cc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)ccc1OCc1ccc(C)cc1.

What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?

The InChIKey is MJKIBYVXDJVCGN-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-18-7-9-19(10-8-18)17-36-26-12-11-20(13-27(26)35-2)24-14-25(32-31-24)28(34)33-30-16-21-15-29-23-6-4-3-5-22(21)23/h3-16,29H,17H2,1-2H3,(H,31,32)(H,33,34)/b30-16+.

What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?

N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135641990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).