(E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide

C28H31N3O3 — CID 21234754

About (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide

(E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide (PubChem CID 21234754) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
• PubChem CID: 21234754
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide
• SMILES: COc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c2ccccc21
• InChI: InChI=1S/C28H31N3O3/c1-33-26-14-8-9-15-27(26)34-17-16-31-20-22(24-12-6-7-13-25(24)31)18-21(19-29)28(32)30-23-10-4-2-3-5-11-23/h6-9,12-15,18,20,23H,2-5,10-11,16-17H2,1H3,(H,30,32)/b21-18+
• InChIKey: ZETZMCTZNMDRNY-DYTRJAOYSA-N
• XLogP: 5.47
• TPSA: 76.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide (CID 21234754) is (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide is COc1ccccc1OCCn1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c2ccccc21.

What is the InChIKey of (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The InChIKey is ZETZMCTZNMDRNY-DYTRJAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-33-26-14-8-9-15-27(26)34-17-16-31-20-22(24-12-6-7-13-25(24)31)18-21(19-29)28(32)30-23-10-4-2-3-5-11-23/h6-9,12-15,18,20,23H,2-5,10-11,16-17H2,1H3,(H,30,32)/b21-18+.

What are the key properties of (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide?

(E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide has a molecular weight of 457.57 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-cycloheptyl-3-[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 21234754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).