N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide

C29H26N6O — CID 134138951

About N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide

N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide (PubChem CID 134138951) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
• PubChem CID: 134138951
• Molecular Formula: C29H26N6O
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.22
• IUPAC Name: N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
• SMILES: Nc1ccc(CCNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1
• InChI: InChI=1S/C29H26N6O/c30-21-10-8-20(9-11-21)16-18-32-29(36)25-6-1-2-7-26(25)33-23-12-14-24-27(34-35-28(24)19-23)15-13-22-5-3-4-17-31-22/h1-15,17,19,33H,16,18,30H2,(H,32,36)(H,34,35)/b15-13+
• InChIKey: PIYWXBMJUMPIRQ-FYWRMAATSA-N
• XLogP: 5.43
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?

The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide (CID 134138951) is N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide.

What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?

The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide is Nc1ccc(CCNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1.

What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?

The InChIKey is PIYWXBMJUMPIRQ-FYWRMAATSA-N. The full InChI is InChI=1S/C29H26N6O/c30-21-10-8-20(9-11-21)16-18-32-29(36)25-6-1-2-7-26(25)33-23-12-14-24-27(34-35-28(24)19-23)15-13-22-5-3-4-17-31-22/h1-15,17,19,33H,16,18,30H2,(H,32,36)(H,34,35)/b15-13+.

What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide?

N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide has a molecular weight of 474.57 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide is sourced from PubChem (CID 134138951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).