N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide

C28H25N5O2 — CID 136915601

About N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide

N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 136915601) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 136915601
• Molecular Formula: C28H25N5O2
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.20
• IUPAC Name: N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1/C=N\NC(=O)c1cc(-c2ccc(OCCc3ccccc3)cc2)n[nH]1
• InChI: InChI=1S/C28H25N5O2/c1-19-24(23-9-5-6-10-25(23)30-19)18-29-33-28(34)27-17-26(31-32-27)21-11-13-22(14-12-21)35-16-15-20-7-3-2-4-8-20/h2-14,17-18,30H,15-16H2,1H3,(H,31,32)(H,33,34)/b29-18-
• InChIKey: PCAYJHBDYVWVCQ-MIXAMLLLSA-N
• XLogP: 5.25
• TPSA: 95.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide (CID 136915601) is N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide is Cc1[nH]c2ccccc2c1/C=N\NC(=O)c1cc(-c2ccc(OCCc3ccccc3)cc2)n[nH]1.

What is the InChIKey of N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide?

The InChIKey is PCAYJHBDYVWVCQ-MIXAMLLLSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-19-24(23-9-5-6-10-25(23)30-19)18-29-33-28(34)27-17-26(31-32-27)21-11-13-22(14-12-21)35-16-15-20-7-3-2-4-8-20/h2-14,17-18,30H,15-16H2,1H3,(H,31,32)(H,33,34)/b29-18-.

What are the key properties of N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide?

N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 136915601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).