2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide

C27H22N4O4 — CID 5035575

About 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide

2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 5035575) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 5035575
• Molecular Formula: C27H22N4O4
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16
• IUPAC Name: 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
• SMILES: N#CC(=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)NCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C27H22N4O4/c28-16-22(27(32)29-14-13-21-17-30-25-7-3-2-6-24(21)25)15-20-5-1-4-8-26(20)35-18-19-9-11-23(12-10-19)31(33)34/h1-12,15,17,30H,13-14,18H2,(H,29,32)
• InChIKey: VNSLKTYSOVXYNM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 121.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide (CID 5035575) is 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide is N#CC(=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1)C(=O)NCCc1c[nH]c2ccccc12.

What is the InChIKey of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is VNSLKTYSOVXYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c28-16-22(27(32)29-14-13-21-17-30-25-7-3-2-6-24(21)25)15-20-5-1-4-8-26(20)35-18-19-9-11-23(12-10-19)31(33)34/h1-12,15,17,30H,13-14,18H2,(H,29,32).

What are the key properties of 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide?

2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 466.50 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-[2-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 5035575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).