(E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide

C28H27N5O — CID 55622345

About (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide

(E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide (PubChem CID 55622345) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
• PubChem CID: 55622345
• Molecular Formula: C28H27N5O
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.22
• IUPAC Name: (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
• SMILES: N#CCCn1cc(/C=C/C(=O)NC2CCCc3c2cnn3Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C28H27N5O/c29-16-7-17-32-20-22(23-10-4-5-12-26(23)32)14-15-28(34)31-25-11-6-13-27-24(25)18-30-33(27)19-21-8-2-1-3-9-21/h1-5,8-10,12,14-15,18,20,25H,6-7,11,13,17,19H2,(H,31,34)/b15-14+
• InChIKey: IQLKGVWMUVFKCJ-CCEZHUSRSA-N
• XLogP: 5.01
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?

The IUPAC name of (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide (CID 55622345) is (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide is N#CCCn1cc(/C=C/C(=O)NC2CCCc3c2cnn3Cc2ccccc2)c2ccccc21.

What is the InChIKey of (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?

The InChIKey is IQLKGVWMUVFKCJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H27N5O/c29-16-7-17-32-20-22(23-10-4-5-12-26(23)32)14-15-28(34)31-25-11-6-13-27-24(25)18-30-33(27)19-21-8-2-1-3-9-21/h1-5,8-10,12,14-15,18,20,25H,6-7,11,13,17,19H2,(H,31,34)/b15-14+.

What are the key properties of (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?

(E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide has a molecular weight of 449.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 55622345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).