3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

C28H23ClN4O5 — CID 3705954

About 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 3705954) has the molecular formula C28H23ClN4O5 and a molecular weight of 530.97 g/mol. Its IUPAC name is 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• PubChem CID: 3705954
• Molecular Formula: C28H23ClN4O5
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.14
• IUPAC Name: 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H23ClN4O5/c1-37-26-14-19(13-24(29)27(26)38-17-18-5-4-6-22(12-18)33(35)36)11-21(15-30)28(34)31-10-9-20-16-32-25-8-3-2-7-23(20)25/h2-8,11-14,16,32H,9-10,17H2,1H3,(H,31,34)
• InChIKey: HXFPJQYFJOSVTD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 130.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The IUPAC name of 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide (CID 3705954) is 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide.

What is the SMILES notation for 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The canonical SMILES for 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is COc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

The InChIKey is HXFPJQYFJOSVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O5/c1-37-26-14-19(13-24(29)27(26)38-17-18-5-4-6-22(12-18)33(35)36)11-21(15-30)28(34)31-10-9-20-16-32-25-8-3-2-7-23(20)25/h2-8,11-14,16,32H,9-10,17H2,1H3,(H,31,34).

What are the key properties of 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide?

3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 530.97 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 3705954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).