(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide

C26H21ClN4O2 — CID 55804363

About (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide

(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide (PubChem CID 55804363) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
• PubChem CID: 55804363
• Molecular Formula: C26H21ClN4O2
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.14
• IUPAC Name: (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
• SMILES: N#CCCn1cc(/C=C/C(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)c2ccccc21
• InChI: InChI=1S/C26H21ClN4O2/c27-23-8-3-1-6-20(23)17-31-18-21(11-13-26(31)33)29-25(32)12-10-19-16-30(15-5-14-28)24-9-4-2-7-22(19)24/h1-4,6-13,16,18H,5,15,17H2,(H,29,32)/b12-10+
• InChIKey: DXUJGWLFIVHWPU-ZRDIBKRKSA-N
• XLogP: 5.07
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	5.07
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-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide (CID 55804363) is (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide is N#CCCn1cc(/C=C/C(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)c2ccccc21.

What is the InChIKey of (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?

The InChIKey is DXUJGWLFIVHWPU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c27-23-8-3-1-6-20(23)17-31-18-21(11-13-26(31)33)29-25(32)12-10-19-16-30(15-5-14-28)24-9-4-2-7-22(19)24/h1-4,6-13,16,18H,5,15,17H2,(H,29,32)/b12-10+.

What are the key properties of (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide?

(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide has a molecular weight of 456.93 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide is sourced from PubChem (CID 55804363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).